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PUBCHEM-ZINC02020717

 MMsINC code: MMs02856005
Type: Neutral
Formula: C20H27NO2
SMILES:   O(Cc1ccc(cc1)CCCNC(CC)CO)c1ccccc1
InChI:   InChI=1/C20H27NO2/c1-2-19(15-22)21-14-6-7-17-10-12-18(13-11-17)16-23-20-8-4-3-5-9-20/h3-5,8-13,19,21-22H,2,6-7,14-16H2,1H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.9933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.441 g/mol  logS: -3.53334  SlogP: 3.82507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0360696  Sterimol/B1: 2.24144  Sterimol/B2: 3.60065  Sterimol/B3: 3.6943
  Sterimol/B4: 6.0599  Sterimol/L: 21.0717 
 
 Surface and Volume Properties
  Accessible surface: 653.559  Positive charged surface: 445.31  Negative charged surface: 208.249  Volume: 341.125
  Hydrophobic surface: 569.137  Hydrophilic surface: 84.422
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02856006
PUBCHEM-ZINC02020717