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ENAMINE-ZINC05272640

 MMsINC code: MMs01607036
Type: Neutral
Formula: C23H32N5O3+
SMILES:   O=C1NC(=O)N(c2[nH+]c(n(c12)CC(C)C)CCC(=O)Nc1ccc(cc1)C)CCCC
InChI:   InChI=1/C23H31N5O3/c1-5-6-13-27-21-20(22(30)26-23(27)31)28(14-15(2)3)18(25-21)11-12-19(29)24-17-9-7-16(4)8-10-17/h7-10,15H,5-6,11-14H2,1-4H3,(H,24,29)(H,26,30,31)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-0.349629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.541 g/mol  logS: -4.764  SlogP: 3.57419  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0647363  Sterimol/B1: 2.517  Sterimol/B2: 2.54972  Sterimol/B3: 4.99841
  Sterimol/B4: 12.4037  Sterimol/L: 19.2225 
 
 Surface and Volume Properties
  Accessible surface: 759.34  Positive charged surface: 520.795  Negative charged surface: 238.544  Volume: 429.625
  Hydrophobic surface: 530.747  Hydrophilic surface: 228.593
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 3
  Chiral centers: 0
 
 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


MMs01607037
ENAMINE-ZINC05272640