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CHEMDIV-ZINC03665918

 MMsINC code: MMs00916207
Type: Neutral
Formula: C23H30N4O3
SMILES:   OC1(N(c2cc(C)c(cc2)C)C(=O)Nc2c1cccc2)C(=O)NCCN(CC)CC
InChI:   InChI=1/C23H30N4O3/c1-5-26(6-2)14-13-24-21(28)23(30)19-9-7-8-10-20(19)25-22(29)27(23)18-12-11-16(3)17(4)15-18/h7-12,15,30H,5-6,13-14H2,1-4H3,(H,24,28)(H,25,29)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.518 g/mol  logS: -4.7946  SlogP: 3.27014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128948  Sterimol/B1: 4.06752  Sterimol/B2: 4.38326  Sterimol/B3: 6.37002
  Sterimol/B4: 7.93593  Sterimol/L: 16.1269 
 
 Surface and Volume Properties
  Accessible surface: 705.41  Positive charged surface: 460.501  Negative charged surface: 244.909  Volume: 409.5
  Hydrophobic surface: 554.472  Hydrophilic surface: 150.938
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00916208
CHEMDIV-ZINC03665918