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NCID-ZINC04792403

 MMsINC code: MMs02406726
Type: Neutral
Formula: C21H37N3O2
SMILES:   O(CC(N(CC(=O)Nc1c(cccc1C)C)CC)CN(CC)CC)CC
InChI:   InChI=1/C21H37N3O2/c1-7-23(8-2)14-19(16-26-10-4)24(9-3)15-20(25)22-21-17(5)12-11-13-18(21)6/h11-13,19H,7-10,14-16H2,1-6H3,(H,22,25)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.546 g/mol  logS: -3.15517  SlogP: 3.31074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.271044  Sterimol/B1: 2.42277  Sterimol/B2: 2.51979  Sterimol/B3: 7.11424
  Sterimol/B4: 9.94518  Sterimol/L: 14.9351 
 
 Surface and Volume Properties
  Accessible surface: 655.501  Positive charged surface: 473.374  Negative charged surface: 182.127  Volume: 396.5
  Hydrophobic surface: 552.228  Hydrophilic surface: 103.273
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs02406727
NCID-ZINC04792403