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LOPAC-ZINC03871516

 MMsINC code: MMs02125932
Type: Neutral
Formula: C21H26N2O
SMILES:   O(C(c1ccccc1N)c1ccccc1)C1CC2N(C(C1)CC2)C
InChI:   InChI=1/C21H26N2O/c1-23-16-11-12-17(23)14-18(13-16)24-21(15-7-3-2-4-8-15)19-9-5-6-10-20(19)22/h2-10,16-18,21H,11-14,22H2,1H3/t16-,17+,18-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.8051 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.452 g/mol  logS: -3.99251  SlogP: 4.0955  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181921  Sterimol/B1: 3.45667  Sterimol/B2: 4.52236  Sterimol/B3: 4.77755
  Sterimol/B4: 6.4614  Sterimol/L: 14.5773 
 
 Surface and Volume Properties
  Accessible surface: 576.617  Positive charged surface: 402.081  Negative charged surface: 174.536  Volume: 334.25
  Hydrophobic surface: 536.03  Hydrophilic surface: 40.587
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02125933
LOPAC-ZINC03871516