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CHEMDIV-ZINC04938948

 MMsINC code: MMs00971631
Type: Neutral
Formula: C24H32N4O2
SMILES:   O=C1N(c2c(-c3n(C)c(cc13)C(=O)NCCCN1C(CCCC1C)C)cccc2)C
InChI:   InChI=1/C24H32N4O2/c1-16-9-7-10-17(2)28(16)14-8-13-25-23(29)21-15-19-22(26(21)3)18-11-5-6-12-20(18)27(4)24(19)30/h5-6,11-12,15-17H,7-10,13-14H2,1-4H3,(H,25,29)/t16-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.1337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.546 g/mol  logS: -4.14307  SlogP: 4.0241  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0312649  Sterimol/B1: 2.30185  Sterimol/B2: 3.25128  Sterimol/B3: 6.26395
  Sterimol/B4: 6.87095  Sterimol/L: 21.0163 
 
 Surface and Volume Properties
  Accessible surface: 699.783  Positive charged surface: 497.58  Negative charged surface: 202.203  Volume: 411.125
  Hydrophobic surface: 574.659  Hydrophilic surface: 125.124
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00971632
CHEMDIV-ZINC04938948