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CHEMDIV-ZINC04676341

 MMsINC code: MMs00941534
Type: Neutral
Formula: C23H34N4O2
SMILES:   O=C1N(CCCN2CCN(CC2)C)C(c2c1cccc2)C(=O)NC1CCCCC1
InChI:   InChI=1/C23H34N4O2/c1-25-14-16-26(17-15-25)12-7-13-27-21(19-10-5-6-11-20(19)23(27)29)22(28)24-18-8-3-2-4-9-18/h5-6,10-11,18,21H,2-4,7-9,12-17H2,1H3,(H,24,28)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.551 g/mol  logS: -3.33752  SlogP: 2.3654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0773958  Sterimol/B1: 2.46616  Sterimol/B2: 4.79075  Sterimol/B3: 5.64821
  Sterimol/B4: 9.00767  Sterimol/L: 18.6733 
 
 Surface and Volume Properties
  Accessible surface: 712.155  Positive charged surface: 561.75  Negative charged surface: 150.404  Volume: 409.75
  Hydrophobic surface: 647.585  Hydrophilic surface: 64.57
 
 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


MMs00941535
CHEMDIV-ZINC04676341