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ANALYTICONDISCOVERY-ZINC08254382

 MMsINC code: MMs00038803
Type: Neutral
Formula: C21H29N7O2
SMILES:   O=C(NCCNC(=O)C)C1C2CC(N(C1)CC2)Cn1nnc(c1)-c1cc(N)ccc1
InChI:   InChI=1/C21H29N7O2/c1-14(29)23-6-7-24-21(30)19-12-27-8-5-15(19)10-18(27)11-28-13-20(25-26-28)16-3-2-4-17(22)9-16/h2-4,9,13,15,18-19H,5-8,10-12,22H2,1H3,(H,23,29)(H,24,30)/t15-,18-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.5737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.51 g/mol  logS: -2.13567  SlogP: 0.7564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0592296  Sterimol/B1: 2.27105  Sterimol/B2: 3.99106  Sterimol/B3: 4.12733
  Sterimol/B4: 9.20273  Sterimol/L: 20.684 
 
 Surface and Volume Properties
  Accessible surface: 718.423  Positive charged surface: 496.853  Negative charged surface: 221.569  Volume: 395
  Hydrophobic surface: 519.723  Hydrophilic surface: 198.7
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00038804
ANALYTICONDISCOVERY-ZINC08254382