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PUBCHEM-ZINC03685989

 MMsINC code: MMs03041366
Type: Neutral
Formula: C25H29N3
SMILES:   [nH]1c2c(cc(cc2)CCCC)c(CCCCN)c1-c1c2ncccc2ccc1
InChI:   InChI=1/C25H29N3/c1-2-3-8-18-13-14-23-22(17-18)20(11-4-5-15-26)25(28-23)21-12-6-9-19-10-7-16-27-24(19)21/h6-7,9-10,12-14,16-17,28H,2-5,8,11,15,26H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.5378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.528 g/mol  logS: -6.80801  SlogP: 6.00704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111345  Sterimol/B1: 4.40511  Sterimol/B2: 5.42497  Sterimol/B3: 6.51756
  Sterimol/B4: 6.77129  Sterimol/L: 18.3021 
 
 Surface and Volume Properties
  Accessible surface: 704.681  Positive charged surface: 506.079  Negative charged surface: 190.827  Volume: 397.875
  Hydrophobic surface: 587.095  Hydrophilic surface: 117.586
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Ions/Tautomers related molecules


MMs03041367
PUBCHEM-ZINC03685989