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CHEMDIV-ZINC03008226

 MMsINC code: MMs00901401
Type: Neutral
Formula: C20H31N3O2
SMILES:   O=C1N(Cc2ccc(cc2)C)C(CC1)C(=O)NCCCN(CC)CC
InChI:   InChI=1/C20H31N3O2/c1-4-22(5-2)14-6-13-21-20(25)18-11-12-19(24)23(18)15-17-9-7-16(3)8-10-17/h7-10,18H,4-6,11-15H2,1-3H3,(H,21,25)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.1931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.487 g/mol  logS: -3.05812  SlogP: 2.60052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0569408  Sterimol/B1: 2.98015  Sterimol/B2: 4.4516  Sterimol/B3: 4.92053
  Sterimol/B4: 7.07995  Sterimol/L: 17.8338 
 
 Surface and Volume Properties
  Accessible surface: 679.324  Positive charged surface: 480.054  Negative charged surface: 199.27  Volume: 366.125
  Hydrophobic surface: 560.816  Hydrophilic surface: 118.508
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00901402
CHEMDIV-ZINC03008226