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CHEMDIV-ZINC01811730

 MMsINC code: MMs00868726
Type: Neutral
Formula: C27H29N4+
SMILES:   [NH+]1(CCN(CC1)c1nnc(c2c1cccc2)-c1cc(C)c(cc1)C)Cc1ccccc1
InChI:   InChI=1/C27H28N4/c1-20-12-13-23(18-21(20)2)26-24-10-6-7-11-25(24)27(29-28-26)31-16-14-30(15-17-31)19-22-8-4-3-5-9-22/h3-13,18H,14-17,19H2,1-2H3/p+1

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Potential Energy
Epot(MMFF94)=150.944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.557 g/mol  logS: -7.36937  SlogP: 4.08514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0572098  Sterimol/B1: 3.06923  Sterimol/B2: 3.35907  Sterimol/B3: 5.02863
  Sterimol/B4: 7.43949  Sterimol/L: 21.1741 
 
 Surface and Volume Properties
  Accessible surface: 735.32  Positive charged surface: 464.793  Negative charged surface: 260.753  Volume: 431.375
  Hydrophobic surface: 665.583  Hydrophilic surface: 69.737
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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


MMs00868727
CHEMDIV-ZINC01811730