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PUBCHEM-ZINC00749166

 MMsINC code: MMs02737123
Type: Neutral
Formula: C25H27N5O3
SMILES:   O(C)c1cc(NC(=O)Nc2cc(C(=O)NCc3cccnc3)c(N3CCCC3)cc2)ccc1
InChI:   InChI=1/C25H27N5O3/c1-33-21-8-4-7-19(14-21)28-25(32)29-20-9-10-23(30-12-2-3-13-30)22(15-20)24(31)27-17-18-6-5-11-26-16-18/h4-11,14-16H,2-3,12-13,17H2,1H3,(H,27,31)(H2,28,29,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=168.301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 445.523 g/mol  logS: -4.43811  SlogP: 4.5308  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0512826  Sterimol/B1: 3.0948  Sterimol/B2: 4.45088  Sterimol/B3: 6.31877
  Sterimol/B4: 6.90851  Sterimol/L: 18.1651 
 
 Surface and Volume Properties
  Accessible surface: 737.871  Positive charged surface: 547.363  Negative charged surface: 190.508  Volume: 432.125
  Hydrophobic surface: 606.905  Hydrophilic surface: 130.966
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: no related molecules available.