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PUBCHEM-ZINC06614089

 MMsINC code: MMs03819219
Type: Neutral
Formula: C21H27N3
SMILES:   [nH]1c2c(cccc2C(C)C)c(CCCCN)c1-c1ncc(cc1)C
InChI:   InChI=1/C21H27N3/c1-14(2)16-8-6-9-17-18(7-4-5-12-22)21(24-20(16)17)19-11-10-15(3)13-23-19/h6,8-11,13-14,24H,4-5,7,12,22H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.5928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.468 g/mol  logS: -4.26193  SlogP: 4.94309  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0646462  Sterimol/B1: 2.38  Sterimol/B2: 3.39542  Sterimol/B3: 3.9122
  Sterimol/B4: 10.3188  Sterimol/L: 14.9043 
 
 Surface and Volume Properties
  Accessible surface: 629.004  Positive charged surface: 443.1  Negative charged surface: 180.496  Volume: 347.75
  Hydrophobic surface: 501.537  Hydrophilic surface: 127.467
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03819220
PUBCHEM-ZINC06614089