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CHEMDIV-ZINC06795122

 MMsINC code: MMs01025012
Type: Neutral
Formula: C21H29N5O2
SMILES:   O=C1N=C2N(N(c3c2cccc3)C(CC)C(=O)NCCN(CC)CC)C(=C1)C
InChI:   InChI=1/C21H29N5O2/c1-5-17(21(28)22-12-13-24(6-2)7-3)26-18-11-9-8-10-16(18)20-23-19(27)14-15(4)25(20)26/h8-11,14,17H,5-7,12-13H2,1-4H3,(H,22,28)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.496 g/mol  logS: -3.83976  SlogP: 2.1508  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149501  Sterimol/B1: 2.3251  Sterimol/B2: 5.62992  Sterimol/B3: 6.0458
  Sterimol/B4: 7.8306  Sterimol/L: 16.7449 
 
 Surface and Volume Properties
  Accessible surface: 674.062  Positive charged surface: 431.699  Negative charged surface: 242.363  Volume: 383.875
  Hydrophobic surface: 504.879  Hydrophilic surface: 169.183
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01025013
CHEMDIV-ZINC06795122