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PUBCHEM-ZINC05848202

 MMsINC code: MMs03415065
Type: Neutral
Formula: C21H30N2O
SMILES:   O=C(N)C(C(C)C)(CCN(CC)CC)c1c2c(ccc1)cccc2
InChI:   InChI=1/C21H30N2O/c1-5-23(6-2)15-14-21(16(3)4,20(22)24)19-13-9-11-17-10-7-8-12-18(17)19/h7-13,16H,5-6,14-15H2,1-4H3,(H2,22,24)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=239.726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.484 g/mol  logS: -5.4372  SlogP: 3.9508  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.4104  Sterimol/B1: 3.49823  Sterimol/B2: 4.94345  Sterimol/B3: 5.11235
  Sterimol/B4: 6.35357  Sterimol/L: 12.2202 
 
 Surface and Volume Properties
  Accessible surface: 573.065  Positive charged surface: 378.532  Negative charged surface: 192.299  Volume: 344.5
  Hydrophobic surface: 431.213  Hydrophilic surface: 141.852
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03415066
PUBCHEM-ZINC05848202