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PUBCHEM-ZINC06871181

 MMsINC code: MMs03884646
Type: Neutral
Formula: C21H29N3
SMILES:   n1(c2c(cc(cc2)CNCCN(CC)CC)c2c1cccc2)CC
InChI:   InChI=1/C21H29N3/c1-4-23(5-2)14-13-22-16-17-11-12-21-19(15-17)18-9-7-8-10-20(18)24(21)6-3/h7-12,15,22H,4-6,13-14,16H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.484 g/mol  logS: -4.03549  SlogP: 4.7786  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0590816  Sterimol/B1: 1.96971  Sterimol/B2: 2.48703  Sterimol/B3: 5.59432
  Sterimol/B4: 7.87068  Sterimol/L: 18.1005 
 
 Surface and Volume Properties
  Accessible surface: 652.03  Positive charged surface: 450.248  Negative charged surface: 191.161  Volume: 357
  Hydrophobic surface: 561.112  Hydrophilic surface: 90.918
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03884647
PUBCHEM-ZINC06871181