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PUBCHEM-ZINC06270188

 MMsINC code: MMs03650772
Type: Neutral
Formula: C24H23N3
SMILES:   n1c2c(cccc2)c(cc1)C(N1CCNCC1)c1cc2c(cc1)cccc2
InChI:   InChI=1/C24H23N3/c1-2-6-19-17-20(10-9-18(19)5-1)24(27-15-13-25-14-16-27)22-11-12-26-23-8-4-3-7-21(22)23/h1-12,17,24-25H,13-16H2/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.469 g/mol  logS: -5.40643  SlogP: 4.4781  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.219213  Sterimol/B1: 4.19035  Sterimol/B2: 4.3239  Sterimol/B3: 5.08025
  Sterimol/B4: 8.50297  Sterimol/L: 14.4027 
 
 Surface and Volume Properties
  Accessible surface: 605.976  Positive charged surface: 410.955  Negative charged surface: 180.483  Volume: 358
  Hydrophobic surface: 552.335  Hydrophilic surface: 53.641
 
 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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Ions/Tautomers related molecules


MMs03650773
PUBCHEM-ZINC06270188