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PUBCHEM-ZINC00833555

 MMsINC code: MMs02739154
Type: Neutral
Formula: C23H29N5O3
SMILES:   O=C1N(CCC)C(=O)N(c2nc([nH]c12)C1CCCC1)CCc1ccc(NC(=O)C)cc1
InChI:   InChI=1/C23H29N5O3/c1-3-13-28-22(30)19-21(26-20(25-19)17-6-4-5-7-17)27(23(28)31)14-12-16-8-10-18(11-9-16)24-15(2)29/h8-11,17H,3-7,12-14H2,1-2H3,(H,24,29)(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.2657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.517 g/mol  logS: -4.68635  SlogP: 4.06057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0338061  Sterimol/B1: 2.0726  Sterimol/B2: 3.24267  Sterimol/B3: 3.49536
  Sterimol/B4: 13.6784  Sterimol/L: 18.0138 
 
 Surface and Volume Properties
  Accessible surface: 742.006  Positive charged surface: 515.469  Negative charged surface: 226.537  Volume: 412.375
  Hydrophobic surface: 578.113  Hydrophilic surface: 163.893
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.