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NCID-ZINC04769373

 MMsINC code: MMs02402143
Type: Neutral
Formula: C22H31N3O2
SMILES:   O(CCCN1CC(N(CC1)CCC)C)C(=O)Nc1c2c(ccc1)cccc2
InChI:   InChI=1/C22H31N3O2/c1-3-12-25-15-14-24(17-18(25)2)13-7-16-27-22(26)23-21-11-6-9-19-8-4-5-10-20(19)21/h4-6,8-11,18H,3,7,12-17H2,1-2H3,(H,23,26)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.0621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.509 g/mol  logS: -4.54425  SlogP: 4.1945  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0132312  Sterimol/B1: 2.94404  Sterimol/B2: 2.96688  Sterimol/B3: 3.17443
  Sterimol/B4: 7.1116  Sterimol/L: 22.0536 
 
 Surface and Volume Properties
  Accessible surface: 701.766  Positive charged surface: 499.06  Negative charged surface: 192.1  Volume: 384
  Hydrophobic surface: 604.494  Hydrophilic surface: 97.272
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02402144
NCID-ZINC04769373