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CHEMDIV-ZINC06803485

 MMsINC code: MMs01030639
Type: Neutral
Formula: C21H21N5O3
SMILES:   O=C1N2C(=Nc3c1cc(NC(=O)C(=O)NCc1cccnc1)cc3)CCCCC2
InChI:   InChI=1/C21H21N5O3/c27-19(23-13-14-5-4-9-22-12-14)20(28)24-15-7-8-17-16(11-15)21(29)26-10-3-1-2-6-18(26)25-17/h4-5,7-9,11-12H,1-3,6,10,13H2,(H,23,27)(H,24,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.2353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.431 g/mol  logS: -3.60595  SlogP: 2.6627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0280254  Sterimol/B1: 2.40159  Sterimol/B2: 2.99215  Sterimol/B3: 3.80309
  Sterimol/B4: 8.24025  Sterimol/L: 19.6402 
 
 Surface and Volume Properties
  Accessible surface: 661.268  Positive charged surface: 451.137  Negative charged surface: 210.131  Volume: 360.875
  Hydrophobic surface: 495.712  Hydrophilic surface: 165.556
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.