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AURORAFEINCHEMIE-ZINC03985037

 MMsINC code: MMs00459867
Type: Neutral
Formula: C22H25N5O3
SMILES:   O(C)c1cc2c3c([nH]c2cc1)C1(N(CC3)C(=O)CN(CCCn2ccnc2)C1=O)C
InChI:   InChI=1/C22H25N5O3/c1-22-20-16(17-12-15(30-2)4-5-18(17)24-20)6-10-27(22)19(28)13-26(21(22)29)9-3-8-25-11-7-23-14-25/h4-5,7,11-12,14,24H,3,6,8-10,13H2,1-2H3/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.474 g/mol  logS: -3.13906  SlogP: 2.48327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.061511  Sterimol/B1: 2.01802  Sterimol/B2: 4.88803  Sterimol/B3: 5.71805
  Sterimol/B4: 6.08891  Sterimol/L: 20.4069 
 
 Surface and Volume Properties
  Accessible surface: 673.137  Positive charged surface: 496.546  Negative charged surface: 171.719  Volume: 385.5
  Hydrophobic surface: 537.37  Hydrophilic surface: 135.767
 
 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: no related molecules available.