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ANALYTICONDISCOVERY-ZINC03839352

 MMsINC code: MMs00026532
Type: Neutral
Formula: C21H27N5O4
SMILES:   O=C1N2C(CC(NC(=O)C3CCC3)C2)C(=O)NC2C1N(CC2)C(=O)c1n(ccc1)C
InChI:   InChI=1/C21H27N5O4/c1-24-8-3-6-15(24)20(29)25-9-7-14-17(25)21(30)26-11-13(10-16(26)19(28)23-14)22-18(27)12-4-2-5-12/h3,6,8,12-14,16-17H,2,4-5,7,9-11H2,1H3,(H,22,27)(H,23,28)/t13-,14-,16+,17-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=184.01 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.478 g/mol  logS: -2.00103  SlogP: -0.017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0392898  Sterimol/B1: 2.4081  Sterimol/B2: 2.79272  Sterimol/B3: 4.32454
  Sterimol/B4: 9.71057  Sterimol/L: 19.1511 
 
 Surface and Volume Properties
  Accessible surface: 666.379  Positive charged surface: 359.532  Negative charged surface: 139.682  Volume: 382
  Hydrophobic surface: 518.588  Hydrophilic surface: 147.791
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.