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CHEMDIV-ZINC04760992

 MMsINC code: MMs00948371
Type: Neutral
Formula: C24H29N5O
SMILES:   O=C(Nc1cc2c(nc(N3CCN(CC3)C)cc2C)cc1)c1cc(N(C)C)ccc1
InChI:   InChI=1/C24H29N5O/c1-17-14-23(29-12-10-28(4)11-13-29)26-22-9-8-19(16-21(17)22)25-24(30)18-6-5-7-20(15-18)27(2)3/h5-9,14-16H,10-13H2,1-4H3,(H,25,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=173.719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.53 g/mol  logS: -4.63014  SlogP: 3.61332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0184275  Sterimol/B1: 2.17805  Sterimol/B2: 2.5169  Sterimol/B3: 4.04649
  Sterimol/B4: 7.4521  Sterimol/L: 22.4606 
 
 Surface and Volume Properties
  Accessible surface: 713.73  Positive charged surface: 551.189  Negative charged surface: 157.872  Volume: 407.5
  Hydrophobic surface: 649.677  Hydrophilic surface: 64.053
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00948372
CHEMDIV-ZINC04760992