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PUBCHEM-ZINC03695109

 MMsINC code: MMs03045585
Type: Neutral
Formula: C27H34N4
SMILES:   n1n(c2NCCCCc2c1C1CCN(CC1)Cc1ccccc1)-c1ccc(cc1)CC
InChI:   InChI=1/C27H34N4/c1-2-21-11-13-24(14-12-21)31-27-25(10-6-7-17-28-27)26(29-31)23-15-18-30(19-16-23)20-22-8-4-3-5-9-22/h3-5,8-9,11-14,23,28H,2,6-7,10,15-20H2,1H3

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Potential Energy
Epot(MMFF94)=158.112 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.597 g/mol  logS: -5.50374  SlogP: 5.82884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0759365  Sterimol/B1: 2.21611  Sterimol/B2: 3.67484  Sterimol/B3: 5.13329
  Sterimol/B4: 11.284  Sterimol/L: 18.0447 
 
 Surface and Volume Properties
  Accessible surface: 755.514  Positive charged surface: 534.789  Negative charged surface: 220.725  Volume: 438.375
  Hydrophobic surface: 699.186  Hydrophilic surface: 56.328
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03045586
PUBCHEM-ZINC03695109