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PUBCHEM-ZINC01656872

 MMsINC code: MMs02818044
Type: Neutral
Formula: C25H28N4O5
SMILES:   O=C1N(CCc2ncn(c2)C(CC(=O)c2[nH]c3c(cccc3)c2CC(OC)=O)(C)C)C(=
O)CC1
InChI:   InChI=1/C25H28N4O5/c1-25(2,28-14-16(26-15-28)10-11-29-21(31)8-9-22(29)32)13-20(30)24-18(12-23(33)34-3)17-6-4-5-7-19(17)27-24/h4-7,14-15,27H,8-13H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.4028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 464.522 g/mol  logS: -3.95924  SlogP: 3.09094  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0311086  Sterimol/B1: 2.73164  Sterimol/B2: 4.50378  Sterimol/B3: 4.64351
  Sterimol/B4: 8.12141  Sterimol/L: 21.7262 
 
 Surface and Volume Properties
  Accessible surface: 773.464  Positive charged surface: 514.536  Negative charged surface: 255.862  Volume: 438.375
  Hydrophobic surface: 584.611  Hydrophilic surface: 188.853
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules: no related molecules available.