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AURORAFEINCHEMIE-ZINC04860109

 MMsINC code: MMs00471469
Type: Neutral
Formula: C21H29N3O
SMILES:   O=C(N1CCc2[nH]c3c(cc(cc3)C)c2C1)CN1CC(CCC1)(C)C
InChI:   InChI=1/C21H29N3O/c1-15-5-6-18-16(11-15)17-12-24(10-7-19(17)22-18)20(25)13-23-9-4-8-21(2,3)14-23/h5-6,11,22H,4,7-10,12-14H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.7365 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.483 g/mol  logS: -3.58121  SlogP: 3.74939  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0594  Sterimol/B1: 2.05466  Sterimol/B2: 3.88105  Sterimol/B3: 4.117
  Sterimol/B4: 7.64739  Sterimol/L: 18.3021 
 
 Surface and Volume Properties
  Accessible surface: 624.61  Positive charged surface: 455.982  Negative charged surface: 163  Volume: 354.125
  Hydrophobic surface: 530.825  Hydrophilic surface: 93.785
 
 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


MMs00471470
AURORAFEINCHEMIE-ZINC04860109