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VITASM-ZINC02734899

 MMsINC code: MMs03951366
Type: Neutral
Formula: C24H30N4
SMILES:   [nH]1cc(c2c1cccc2)CN1CCC(N2CCN(CC2)c2ccccc2)CC1
InChI:   InChI=1/C24H30N4/c1-2-6-21(7-3-1)27-14-16-28(17-15-27)22-10-12-26(13-11-22)19-20-18-25-24-9-5-4-8-23(20)24/h1-9,18,22,25H,10-17,19H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.532 g/mol  logS: -3.86709  SlogP: 4.2209  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0778182  Sterimol/B1: 3.31148  Sterimol/B2: 4.41863  Sterimol/B3: 4.47675
  Sterimol/B4: 6.17201  Sterimol/L: 19.5019 
 
 Surface and Volume Properties
  Accessible surface: 671.886  Positive charged surface: 469.565  Negative charged surface: 197.666  Volume: 389.375
  Hydrophobic surface: 610.015  Hydrophilic surface: 61.871
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs03951367
VITASM-ZINC02734899