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CHEMDIV-ZINC04938958

 MMsINC code: MMs00971637
Type: Neutral
Formula: C23H30N4O2
SMILES:   O=C1N(c2c(-c3n(C)c(cc13)C(=O)NCCN(C)C1CCCCC1)cccc2)C
InChI:   InChI=1/C23H30N4O2/c1-25(16-9-5-4-6-10-16)14-13-24-22(28)20-15-18-21(26(20)2)17-11-7-8-12-19(17)27(3)23(18)29/h7-8,11-12,15-16H,4-6,9-10,13-14H2,1-3H3,(H,24,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.519 g/mol  logS: -4.00387  SlogP: 3.6356  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0310294  Sterimol/B1: 3.04189  Sterimol/B2: 4.07138  Sterimol/B3: 4.46711
  Sterimol/B4: 6.52296  Sterimol/L: 19.9244 
 
 Surface and Volume Properties
  Accessible surface: 683.228  Positive charged surface: 494.257  Negative charged surface: 188.971  Volume: 393.25
  Hydrophobic surface: 587.82  Hydrophilic surface: 95.408
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00971638
CHEMDIV-ZINC04938958