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AURORAFEINCHEMIE-ZINC06648504

 MMsINC code: MMs00477192
Type: Neutral
Formula: C21H27N5O2
SMILES:   O=C(NC(C(C)C)C(=O)N1CCN(CC1)c1ncccn1)c1ccc(cc1)C
InChI:   InChI=1/C21H27N5O2/c1-15(2)18(24-19(27)17-7-5-16(3)6-8-17)20(28)25-11-13-26(14-12-25)21-22-9-4-10-23-21/h4-10,15,18H,11-14H2,1-3H3,(H,24,27)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.541 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.48 g/mol  logS: -4.17745  SlogP: 1.88822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0880415  Sterimol/B1: 2.60797  Sterimol/B2: 4.2722  Sterimol/B3: 4.30858
  Sterimol/B4: 8.58128  Sterimol/L: 19.3062 
 
 Surface and Volume Properties
  Accessible surface: 654.522  Positive charged surface: 468.028  Negative charged surface: 186.494  Volume: 375.625
  Hydrophobic surface: 544.433  Hydrophilic surface: 110.089
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.