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PUBCHEM-ZINC03619633

 MMsINC code: MMs03023850
Type: Neutral
Formula: C21H26N2O
SMILES:   O=C(N(C1CCN(C1)CCc1ccccc1)c1ccccc1)CC
InChI:   InChI=1/C21H26N2O/c1-2-21(24)23(19-11-7-4-8-12-19)20-14-16-22(17-20)15-13-18-9-5-3-6-10-18/h3-12,20H,2,13-17H2,1H3/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.452 g/mol  logS: -3.76798  SlogP: 3.74657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0727095  Sterimol/B1: 2.54987  Sterimol/B2: 3.02154  Sterimol/B3: 4.63543
  Sterimol/B4: 9.08088  Sterimol/L: 17.0247 
 
 Surface and Volume Properties
  Accessible surface: 597.674  Positive charged surface: 389.152  Negative charged surface: 208.522  Volume: 340.875
  Hydrophobic surface: 551.398  Hydrophilic surface: 46.276
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs03023851
PUBCHEM-ZINC03619633