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ENAMINE-ZINC02656440

 MMsINC code: MMs01279265
Type: Tautomer
Formula: C21H29N5O3
SMILES:   O=C1NC(=O)N(Cc2ccccc2)C(N)=C1N(C(=O)CN1CCCCC1C)CC
InChI:   InChI=1/C21H29N5O3/c1-3-25(17(27)14-24-12-8-7-9-15(24)2)18-19(22)26(21(29)23-20(18)28)13-16-10-5-4-6-11-16/h4-6,10-11,15H,3,7-9,12-14,22H2,1-2H3,(H,23,28,29)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.1406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.495 g/mol  logS: -3.55967  SlogP: 1.8555  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152324  Sterimol/B1: 2.22363  Sterimol/B2: 3.69643  Sterimol/B3: 5.18326
  Sterimol/B4: 9.71592  Sterimol/L: 15.8169 
 
 Surface and Volume Properties
  Accessible surface: 659.6  Positive charged surface: 446.968  Negative charged surface: 212.632  Volume: 384.5
  Hydrophobic surface: 470.289  Hydrophilic surface: 189.311
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs01279264
ENAMINE-ZINC02656440