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ENAMINE-ZINC03414392

 MMsINC code: MMs01428023
Type: Neutral
Formula: C25H30N4O2
SMILES:   O(C)c1ccc(cc1)C(N1CCCC1)CNC(=O)c1ccc(-n2nc(cc2C)C)cc1
InChI:   InChI=1/C25H30N4O2/c1-18-16-19(2)29(27-18)22-10-6-21(7-11-22)25(30)26-17-24(28-14-4-5-15-28)20-8-12-23(31-3)13-9-20/h6-13,16,24H,4-5,14-15,17H2,1-3H3,(H,26,30)/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.307 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.541 g/mol  logS: -4.58025  SlogP: 4.16014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0508298  Sterimol/B1: 2.58362  Sterimol/B2: 4.9201  Sterimol/B3: 5.65352
  Sterimol/B4: 7.7466  Sterimol/L: 19.5305 
 
 Surface and Volume Properties
  Accessible surface: 750.511  Positive charged surface: 513.614  Negative charged surface: 236.897  Volume: 425.625
  Hydrophobic surface: 681.664  Hydrophilic surface: 68.847
 
 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


MMs01428024
ENAMINE-ZINC03414392