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PUBCHEM-ZINC03697506

 MMsINC code: MMs03047111
Type: Neutral
Formula: C26H29N5
SMILES:   n1n(c2NCCCCc2c1C1CCCN(C1)Cc1ccccc1)-c1ccc(cc1)C#N
InChI:   InChI=1/C26H29N5/c27-17-20-11-13-23(14-12-20)31-26-24(10-4-5-15-28-26)25(29-31)22-9-6-16-30(19-22)18-21-7-2-1-3-8-21/h1-3,7-8,11-14,22,28H,4-6,9-10,15-16,18-19H2/t22-/m1/s1

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Potential Energy
Epot(MMFF94)=166.54 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: 0.0793846  Sterimol/B1: 3.05144  Sterimol/B2: 5.31224  Sterimol/B3: 6.08099
  Sterimol/B4: 6.69344  Sterimol/L: 20.2418 
 
 Surface and Volume Properties
  Accessible surface: 724.621  Positive charged surface: 483.148  Negative charged surface: 241.474  Volume: 418.375
  Hydrophobic surface: 614.082  Hydrophilic surface: 110.539
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03047112
PUBCHEM-ZINC03697506