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OTAVA-ZINC00646181

 MMsINC code: MMs02555948
Type: Tautomer
Formula: C27H29N3
SMILES:   [nH]1c2c(cccc2)c(C(N2CCC(CC2)Cc2ccccc2)c2cccnc2)c1C
InChI:   InChI=1/C27H29N3/c1-20-26(24-11-5-6-12-25(24)29-20)27(23-10-7-15-28-19-23)30-16-13-22(14-17-30)18-21-8-3-2-4-9-21/h2-12,15,19,22,27,29H,13-14,16-18H2,1H3/t27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.4414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.55 g/mol  logS: -5.14091  SlogP: 6.01089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179663  Sterimol/B1: 2.24236  Sterimol/B2: 5.77994  Sterimol/B3: 6.17163
  Sterimol/B4: 7.74769  Sterimol/L: 16.5704 
 
 Surface and Volume Properties
  Accessible surface: 670.53  Positive charged surface: 440.104  Negative charged surface: 229.224  Volume: 414
  Hydrophobic surface: 627.201  Hydrophilic surface: 43.329
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs02555947
OTAVA-ZINC00646181