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ENAMINE-ZINC02657310

 MMsINC code: MMs01279846
Type: Neutral
Formula: C24H23N7O3
SMILES:   O=C1N(C)C(=O)N(c2ncn(c12)CC(=O)NC(Cc1ccccc1)c1[nH]c2c(n1)ccc
c2)C
InChI:   InChI=1/C24H23N7O3/c1-29-22-20(23(33)30(2)24(29)34)31(14-25-22)13-19(32)26-18(12-15-8-4-3-5-9-15)21-27-16-10-6-7-11-17(16)28-21/h3-11,14,18H,12-13H2,1-2H3,(H,26,32)(H,27,28)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.1581 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 457.494 g/mol  logS: -4.70969  SlogP: 2.86327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0878671  Sterimol/B1: 3.96575  Sterimol/B2: 4.42973  Sterimol/B3: 5.90922
  Sterimol/B4: 6.75186  Sterimol/L: 19.085 
 
 Surface and Volume Properties
  Accessible surface: 699.651  Positive charged surface: 482.751  Negative charged surface: 216.899  Volume: 419.125
  Hydrophobic surface: 563.469  Hydrophilic surface: 136.182
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules


MMs01279847
ENAMINE-ZINC02657310