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PUBCHEM-ZINC03697505

 MMsINC code: MMs03047109
Type: Neutral
Formula: C26H29N5
SMILES:   n1n(c2NCCCCc2c1C1CCN(CC1)Cc1ccccc1)-c1ccc(cc1)C#N
InChI:   InChI=1/C26H29N5/c27-18-20-9-11-23(12-10-20)31-26-24(8-4-5-15-28-26)25(29-31)22-13-16-30(17-14-22)19-21-6-2-1-3-7-21/h1-3,6-7,9-12,22,28H,4-5,8,13-17,19H2

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Potential Energy
Epot(MMFF94)=161.555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.553 g/mol  logS: -4.86553  SlogP: 5.13815  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0816708  Sterimol/B1: 2.90586  Sterimol/B2: 5.90753  Sterimol/B3: 6.17725
  Sterimol/B4: 7.84288  Sterimol/L: 17.7318 
 
 Surface and Volume Properties
  Accessible surface: 720.795  Positive charged surface: 484.506  Negative charged surface: 236.288  Volume: 420.125
  Hydrophobic surface: 611.904  Hydrophilic surface: 108.891
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs03047110
PUBCHEM-ZINC03697505