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PUBCHEM-ZINC03726475

 MMsINC code: MMs03058536
Type: Neutral
Formula: C21H28N2O
SMILES:   O(C)c1cc(ccc1)C(N1CCNCC1)c1ccc(cc1)C(C)C
InChI:   InChI=1/C21H28N2O/c1-16(2)17-7-9-18(10-8-17)21(23-13-11-22-12-14-23)19-5-4-6-20(15-19)24-3/h4-10,15-16,21-22H,11-14H2,1-3H3/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.365 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.468 g/mol  logS: -4.49475  SlogP: 3.9087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132237  Sterimol/B1: 3.43863  Sterimol/B2: 3.61416  Sterimol/B3: 5.04884
  Sterimol/B4: 9.35607  Sterimol/L: 15.2268 
 
 Surface and Volume Properties
  Accessible surface: 612.287  Positive charged surface: 470.475  Negative charged surface: 141.812  Volume: 346.875
  Hydrophobic surface: 529.679  Hydrophilic surface: 82.608
 
 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


MMs03058537
PUBCHEM-ZINC03726475