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PUBCHEM-ZINC00276905

 MMsINC code: MMs02649033
Type: Neutral
Formula: C21H30N2O
SMILES:   O(C)c1cc(N2CCN(CC2)CC=2C3CC(CC=2)C3(C)C)ccc1
InChI:   InChI=1/C21H30N2O/c1-21(2)17-8-7-16(20(21)13-17)15-22-9-11-23(12-10-22)18-5-4-6-19(14-18)24-3/h4-7,14,17,20H,8-13,15H2,1-3H3/t17-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=173.775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.484 g/mol  logS: -4.625  SlogP: 3.8096  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105244  Sterimol/B1: 2.56364  Sterimol/B2: 4.0402  Sterimol/B3: 4.60451
  Sterimol/B4: 6.55431  Sterimol/L: 16.8047 
 
 Surface and Volume Properties
  Accessible surface: 599.485  Positive charged surface: 405.627  Negative charged surface: 117.414  Volume: 347.25
  Hydrophobic surface: 535.353  Hydrophilic surface: 64.132
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02649034
PUBCHEM-ZINC00276905