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CHEMDIV-ZINC06919971

 MMsINC code: MMs01063015
Type: Neutral
Formula: C23H36N4O2
SMILES:   O=C1Nc2cc(ccc2NC1C(CC)C)C(=O)NCCCN(C)C1CCCCC1
InChI:   InChI=1/C23H36N4O2/c1-4-16(2)21-23(29)26-20-15-17(11-12-19(20)25-21)22(28)24-13-8-14-27(3)18-9-6-5-7-10-18/h11-12,15-16,18,21,25H,4-10,13-14H2,1-3H3,(H,24,28)(H,26,29)/t16-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.567 g/mol  logS: -4.49517  SlogP: 3.8497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0396913  Sterimol/B1: 2.12852  Sterimol/B2: 3.11772  Sterimol/B3: 5.55231
  Sterimol/B4: 6.35842  Sterimol/L: 22.3284 
 
 Surface and Volume Properties
  Accessible surface: 725.553  Positive charged surface: 542.834  Negative charged surface: 182.719  Volume: 415.875
  Hydrophobic surface: 561.078  Hydrophilic surface: 164.475
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01063016
CHEMDIV-ZINC06919971