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CHEMBLOCK-ZINC04738646

 MMsINC code: MMs00575237
Type: Neutral
Formula: C21H25N5O3
SMILES:   O(CC)c1ccc(N2C(=O)C(NC3CCN(CC3)c3ncccn3)CC2=O)cc1
InChI:   InChI=1/C21H25N5O3/c1-2-29-17-6-4-16(5-7-17)26-19(27)14-18(20(26)28)24-15-8-12-25(13-9-15)21-22-10-3-11-23-21/h3-7,10-11,15,18,24H,2,8-9,12-14H2,1H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.78 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.463 g/mol  logS: -3.82231  SlogP: 1.7658  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0384704  Sterimol/B1: 3.1876  Sterimol/B2: 3.73789  Sterimol/B3: 4.29396
  Sterimol/B4: 7.64162  Sterimol/L: 21.7542 
 
 Surface and Volume Properties
  Accessible surface: 694.485  Positive charged surface: 499.805  Negative charged surface: 194.68  Volume: 377.25
  Hydrophobic surface: 551.393  Hydrophilic surface: 143.092
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.