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ANALYTICONDISCOVERY-ZINC08299554

 MMsINC code: MMs00040955
Type: Neutral
Formula: C18H26N6O4
SMILES:   O=C1NCCCC1NC(=O)C1N(CCN(C1)C(=O)c1n(ccc1)C)C(=O)CN
InChI:   InChI=1/C18H26N6O4/c1-22-7-3-5-13(22)18(28)23-8-9-24(15(25)10-19)14(11-23)17(27)21-12-4-2-6-20-16(12)26/h3,5,7,12,14H,2,4,6,8-11,19H2,1H3,(H,20,26)(H,21,27)/t12-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=163.101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.444 g/mol  logS: -0.71947  SlogP: -1.6092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0472466  Sterimol/B1: 2.19579  Sterimol/B2: 2.42948  Sterimol/B3: 4.30657
  Sterimol/B4: 10.3188  Sterimol/L: 17.7655 
 
 Surface and Volume Properties
  Accessible surface: 644.241  Positive charged surface: 490.587  Negative charged surface: 153.654  Volume: 358.25
  Hydrophobic surface: 423.632  Hydrophilic surface: 220.609
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00040956
ANALYTICONDISCOVERY-ZINC08299554