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ENAMINE-ZINC03342986

 MMsINC code: MMs01384298
Type: Neutral
Formula: C24H33N7O4
SMILES:   O=C1NC(=O)N(CC(C)C)C(N)=C1N(C(=O)CN(CC=1NC(=O)c2c(N=1)cccc2)
C)CC(C)C
InChI:   InChI=1/C24H33N7O4/c1-14(2)10-30(20-21(25)31(11-15(3)4)24(35)28-23(20)34)19(32)13-29(5)12-18-26-17-9-7-6-8-16(17)22(33)27-18/h6-9,14-15H,10-13,25H2,1-5H3,(H,26,27,33)(H,28,34,35)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 483.573 g/mol  logS: -4.44561  SlogP: 1.212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0951282  Sterimol/B1: 2.48874  Sterimol/B2: 4.49526  Sterimol/B3: 4.55344
  Sterimol/B4: 10.9112  Sterimol/L: 18.9422 
 
 Surface and Volume Properties
  Accessible surface: 765.959  Positive charged surface: 517.83  Negative charged surface: 248.129  Volume: 454.625
  Hydrophobic surface: 479.271  Hydrophilic surface: 286.688
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.