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NIH-ZINC04035285

 MMsINC code: MMs02527716
Type: Neutral
Formula: C24H32N4O
SMILES:   O=C(NCC(N1CCN(CC1)c1ccccc1)c1cccnc1)C1CCCCC1
InChI:   InChI=1/C24H32N4O/c29-24(20-8-3-1-4-9-20)26-19-23(21-10-7-13-25-18-21)28-16-14-27(15-17-28)22-11-5-2-6-12-22/h2,5-7,10-13,18,20,23H,1,3-4,8-9,14-17,19H2,(H,26,29)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.547 g/mol  logS: -3.89587  SlogP: 3.7369  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.045524  Sterimol/B1: 3.49672  Sterimol/B2: 3.61618  Sterimol/B3: 4.13739
  Sterimol/B4: 8.56694  Sterimol/L: 20.3733 
 
 Surface and Volume Properties
  Accessible surface: 694.481  Positive charged surface: 512.384  Negative charged surface: 182.097  Volume: 404.375
  Hydrophobic surface: 637.829  Hydrophilic surface: 56.652
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs02527717
NIH-ZINC04035285