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PUBCHEM-ZINC03739614

 MMsINC code: MMs03065893
Type: Neutral
Formula: C21H26N2
SMILES:   [nH]1c2c(cc(cc2)C)c(CCCCN)c1-c1cc(cc(c1)C)C
InChI:   InChI=1/C21H26N2/c1-14-7-8-20-19(13-14)18(6-4-5-9-22)21(23-20)17-11-15(2)10-16(3)12-17/h7-8,10-13,23H,4-6,9,22H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.8522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.453 g/mol  logS: -5.62165  SlogP: 5.04153  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15544  Sterimol/B1: 4.34906  Sterimol/B2: 4.70002  Sterimol/B3: 5.08479
  Sterimol/B4: 7.922  Sterimol/L: 14.9729 
 
 Surface and Volume Properties
  Accessible surface: 620.107  Positive charged surface: 421.796  Negative charged surface: 193.813  Volume: 337.375
  Hydrophobic surface: 530.048  Hydrophilic surface: 90.059
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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


MMs03065894
PUBCHEM-ZINC03739614