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IFLAB-ZINC04192061

 MMsINC code: MMs02027380
Type: Tautomer
Formula: C24H25N5
SMILES:   [nH]1c2c(cccc2)c(C(N2CCN(CC2)c2ncccc2)c2cccnc2)c1C
InChI:   InChI=1/C24H25N5/c1-18-23(20-8-2-3-9-21(20)27-18)24(19-7-6-11-25-17-19)29-15-13-28(14-16-29)22-10-4-5-12-26-22/h2-12,17,24,27H,13-16H2,1H3/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.196 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.499 g/mol  logS: -3.29309  SlogP: 4.27342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.216619  Sterimol/B1: 2.19724  Sterimol/B2: 5.68377  Sterimol/B3: 6.2382
  Sterimol/B4: 7.68357  Sterimol/L: 14.9555 
 
 Surface and Volume Properties
  Accessible surface: 640.213  Positive charged surface: 445.259  Negative charged surface: 193.736  Volume: 386.5
  Hydrophobic surface: 576.019  Hydrophilic surface: 64.194
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs02027379
IFLAB-ZINC04192061