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COMGENEX-ZINC06690532

 MMsINC code: MMs01185956
Type: Neutral
Formula: C20H29N5O4
SMILES:   O1CCN(CC1)CCn1c2c(nc1C(NC(=O)NC(C)C)C)cc(cc2)C(O)=O
InChI:   InChI=1/C20H29N5O4/c1-13(2)21-20(28)22-14(3)18-23-16-12-15(19(26)27)4-5-17(16)25(18)7-6-24-8-10-29-11-9-24/h4-5,12-14H,6-11H2,1-3H3,(H,26,27)(H2,21,22,28)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.7395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.483 g/mol  logS: -2.65816  SlogP: 2.1972  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.141157  Sterimol/B1: 4.47042  Sterimol/B2: 4.7728  Sterimol/B3: 4.90746
  Sterimol/B4: 9.40293  Sterimol/L: 17.456 
 
 Surface and Volume Properties
  Accessible surface: 705.594  Positive charged surface: 509.461  Negative charged surface: 196.134  Volume: 390.25
  Hydrophobic surface: 466.025  Hydrophilic surface: 239.569
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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: no related molecules available.