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ENAMINE-ZINC03595840

 MMsINC code: MMs01519936
Type: Neutral
Formula: C21H23N3O3
SMILES:   O=C1N(CC(=O)Nc2c3c(ccc2)cccc3)C(=O)NC12CCCCC2C
InChI:   InChI=1/C21H23N3O3/c1-14-7-4-5-12-21(14)19(26)24(20(27)23-21)13-18(25)22-17-11-6-9-15-8-2-3-10-16(15)17/h2-3,6,8-11,14H,4-5,7,12-13H2,1H3,(H,22,25)(H,23,27)/t14-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.9418 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.433 g/mol  logS: -5.58171  SlogP: 3.279  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.056623  Sterimol/B1: 2.12776  Sterimol/B2: 3.70869  Sterimol/B3: 4.40832
  Sterimol/B4: 7.18558  Sterimol/L: 17.6894 
 
 Surface and Volume Properties
  Accessible surface: 604.125  Positive charged surface: 363.798  Negative charged surface: 229.639  Volume: 347.125
  Hydrophobic surface: 480.453  Hydrophilic surface: 123.672
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.