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CHEMDIV-ZINC04930725

 MMsINC code: MMs00969983
Type: Neutral
Formula: C25H26N4O2
SMILES:   O=C1Nc2c(-c3n(C)c(cc13)C(=O)NCCCN1CCc3c(C1)cccc3)cccc2
InChI:   InChI=1/C25H26N4O2/c1-28-22(15-20-23(28)19-9-4-5-10-21(19)27-24(20)30)25(31)26-12-6-13-29-14-11-17-7-2-3-8-18(17)16-29/h2-5,7-10,15H,6,11-14,16H2,1H3,(H,26,31)(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.89 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.509 g/mol  logS: -4.79226  SlogP: 4.06157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0215822  Sterimol/B1: 3.37196  Sterimol/B2: 3.70351  Sterimol/B3: 5.1686
  Sterimol/B4: 5.92838  Sterimol/L: 19.9796 
 
 Surface and Volume Properties
  Accessible surface: 707.07  Positive charged surface: 453.1  Negative charged surface: 253.971  Volume: 403.25
  Hydrophobic surface: 576.269  Hydrophilic surface: 130.801
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00969984
CHEMDIV-ZINC04930725