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PUBCHEM-ZINC06096549

 MMsINC code: MMs03542655
Type: Neutral
Formula: C24H29N5
SMILES:   n1cccnc1N1CCN(CC1)CCNC(Cc1ccccc1)c1ccccc1
InChI:   InChI=1/C24H29N5/c1-3-8-21(9-4-1)20-23(22-10-5-2-6-11-22)25-14-15-28-16-18-29(19-17-28)24-26-12-7-13-27-24/h1-13,23,25H,14-20H2/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.531 g/mol  logS: -4.22783  SlogP: 3.26767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.080354  Sterimol/B1: 2.55059  Sterimol/B2: 3.48562  Sterimol/B3: 4.50927
  Sterimol/B4: 11.5913  Sterimol/L: 17.5255 
 
 Surface and Volume Properties
  Accessible surface: 715.912  Positive charged surface: 519.13  Negative charged surface: 196.782  Volume: 405.125
  Hydrophobic surface: 676.489  Hydrophilic surface: 39.423
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03542656
PUBCHEM-ZINC06096549