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CHEMDIV-ZINC04961455

 MMsINC code: MMs00974448
Type: Neutral
Formula: C21H29N3O
SMILES:   Oc1cc2nc(N3CCC(N(C)C4CCCC4)CC3)cc(c2cc1)C
InChI:   InChI=1/C21H29N3O/c1-15-13-21(22-20-14-18(25)7-8-19(15)20)24-11-9-17(10-12-24)23(2)16-5-3-4-6-16/h7-8,13-14,16-17,25H,3-6,9-12H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.483 g/mol  logS: -3.73025  SlogP: 4.09202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0493747  Sterimol/B1: 2.27166  Sterimol/B2: 3.43095  Sterimol/B3: 4.27191
  Sterimol/B4: 7.741  Sterimol/L: 18.1888 
 
 Surface and Volume Properties
  Accessible surface: 612.722  Positive charged surface: 451.905  Negative charged surface: 155.958  Volume: 350.5
  Hydrophobic surface: 533.109  Hydrophilic surface: 79.613
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00974449
CHEMDIV-ZINC04961455