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ENAMINE-ZINC03410672

 MMsINC code: MMs01425516
Type: Neutral
Formula: C21H28N4O4
SMILES:   O1CCN(CC1)c1ccccc1NC(=O)CN1C(=O)C2(NC1=O)CCCCC2C
InChI:   InChI=1/C21H28N4O4/c1-15-6-4-5-9-21(15)19(27)25(20(28)23-21)14-18(26)22-16-7-2-3-8-17(16)24-10-12-29-13-11-24/h2-3,7-8,15H,4-6,9-14H2,1H3,(H,22,26)(H,23,28)/t15-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.792 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.479 g/mol  logS: -3.92272  SlogP: 1.9624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0735275  Sterimol/B1: 2.84953  Sterimol/B2: 4.26546  Sterimol/B3: 4.95302
  Sterimol/B4: 5.73453  Sterimol/L: 16.9087 
 
 Surface and Volume Properties
  Accessible surface: 642.556  Positive charged surface: 474.483  Negative charged surface: 168.074  Volume: 377.125
  Hydrophobic surface: 502.385  Hydrophilic surface: 140.171
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.