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CHEMDIV-ZINC04881827

 MMsINC code: MMs00960474
Type: Neutral
Formula: C25H36N4O2
SMILES:   O=C(Nc1cc2c(nc(N3CC(CC(C3)C)C)cc2C)cc1)CCC(=O)NCCCC
InChI:   InChI=1/C25H36N4O2/c1-5-6-11-26-24(30)9-10-25(31)27-20-7-8-22-21(14-20)19(4)13-23(28-22)29-15-17(2)12-18(3)16-29/h7-8,13-14,17-18H,5-6,9-12,15-16H2,1-4H3,(H,26,30)(H,27,31)/t17-,18+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.5465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.589 g/mol  logS: -5.0264  SlogP: 4.66052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0161937  Sterimol/B1: 2.75761  Sterimol/B2: 3.44991  Sterimol/B3: 4.31337
  Sterimol/B4: 6.92801  Sterimol/L: 25.4314 
 
 Surface and Volume Properties
  Accessible surface: 802.161  Positive charged surface: 592.294  Negative charged surface: 204.187  Volume: 439.625
  Hydrophobic surface: 626.612  Hydrophilic surface: 175.549
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.