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ANALYTICONDISCOVERY-ZINC08300587

 MMsINC code: MMs00041832
Type: Neutral
Formula: C21H22N2O
SMILES:   O=C(NCC1N2CC(C(C1)CC2)C#C)c1cc2c(cc1)cccc2
InChI:   InChI=1/C21H22N2O/c1-2-15-14-23-10-9-18(15)12-20(23)13-22-21(24)19-8-7-16-5-3-4-6-17(16)11-19/h1,3-8,11,15,18,20H,9-10,12-14H2,(H,22,24)/t15-,18-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.2763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.42 g/mol  logS: -4.75946  SlogP: 2.91321  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0535587  Sterimol/B1: 2.52383  Sterimol/B2: 2.52964  Sterimol/B3: 4.8401
  Sterimol/B4: 7.35535  Sterimol/L: 16.7792 
 
 Surface and Volume Properties
  Accessible surface: 586.943  Positive charged surface: 355.599  Negative charged surface: 219.409  Volume: 325.125
  Hydrophobic surface: 539.116  Hydrophilic surface: 47.827
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00041833
ANALYTICONDISCOVERY-ZINC08300587