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ENAMINE-ZINC06543344

 MMsINC code: MMs01669877
Type: Tautomer
Formula: C21H24N4O3
SMILES:   O=C1N(CC(=O)N2CCN(CC2)C)C(=O)NC1(C)c1cc2c(cc1)cccc2
InChI:   InChI=1/C21H24N4O3/c1-21(17-8-7-15-5-3-4-6-16(15)13-17)19(27)25(20(28)22-21)14-18(26)24-11-9-23(2)10-12-24/h3-8,13H,9-12,14H2,1-2H3,(H,22,28)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.0616 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.448 g/mol  logS: -4.12079  SlogP: 1.6923  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0564029  Sterimol/B1: 2.13186  Sterimol/B2: 2.35664  Sterimol/B3: 5.80941
  Sterimol/B4: 6.63111  Sterimol/L: 19.6 
 
 Surface and Volume Properties
  Accessible surface: 639.787  Positive charged surface: 430.285  Negative charged surface: 199.145  Volume: 364.25
  Hydrophobic surface: 512.987  Hydrophilic surface: 126.8
 
 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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Parent related molecule:


MMs01669876
ENAMINE-ZINC06543344