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PUBCHEM-ZINC00216702

 MMsINC code: MMs02640989
Type: Neutral
Formula: C21H30N2O
SMILES:   O(C)c1cc(N2CCN(CC2)CC=2CCC(CC=2)C(C)=C)ccc1
InChI:   InChI=1/C21H30N2O/c1-17(2)19-9-7-18(8-10-19)16-22-11-13-23(14-12-22)20-5-4-6-21(15-20)24-3/h4-7,15,19H,1,8-14,16H2,2-3H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.484 g/mol  logS: -4.18962  SlogP: 4.1198  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0586722  Sterimol/B1: 2.34203  Sterimol/B2: 3.05332  Sterimol/B3: 4.41609
  Sterimol/B4: 7.8753  Sterimol/L: 18.7168 
 
 Surface and Volume Properties
  Accessible surface: 626.001  Positive charged surface: 475.02  Negative charged surface: 150.981  Volume: 351.75
  Hydrophobic surface: 554.239  Hydrophilic surface: 71.762
 
 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


MMs02640990
PUBCHEM-ZINC00216702