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CHEMDIV-ZINC03665914

 MMsINC code: MMs00916203
Type: Neutral
Formula: C23H30N4O3
SMILES:   OC1(N(c2ccc(cc2)CC)C(=O)Nc2c1cccc2)C(=O)NCCN(CC)CC
InChI:   InChI=1/C23H30N4O3/c1-4-17-11-13-18(14-12-17)27-22(29)25-20-10-8-7-9-19(20)23(27,30)21(28)24-15-16-26(5-2)6-3/h7-14,30H,4-6,15-16H2,1-3H3,(H,24,28)(H,25,29)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.518 g/mol  logS: -4.8359  SlogP: 3.21567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139005  Sterimol/B1: 2.52743  Sterimol/B2: 3.22869  Sterimol/B3: 5.27195
  Sterimol/B4: 12.0959  Sterimol/L: 15.4846 
 
 Surface and Volume Properties
  Accessible surface: 711.775  Positive charged surface: 467.042  Negative charged surface: 244.733  Volume: 408.75
  Hydrophobic surface: 532.581  Hydrophilic surface: 179.194
 
 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


MMs00916204
CHEMDIV-ZINC03665914