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CHEMDIV-ZINC06796751

 MMsINC code: MMs01025467
Type: Ionized
Formula: C23H30N5O+
SMILES:   O=C(NC(C)C)C1CCC[NH+](C1)Cc1cnn(c1-n1cccc1)-c1ccccc1
InChI:   InChI=1/C23H29N5O/c1-18(2)25-22(29)19-9-8-12-26(16-19)17-20-15-24-28(21-10-4-3-5-11-21)23(20)27-13-6-7-14-27/h3-7,10-11,13-15,18-19H,8-9,12,16-17H2,1-2H3,(H,25,29)/p+1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.3656 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.527 g/mol  logS: -2.99405  SlogP: 2.2489  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0596299  Sterimol/B1: 3.88878  Sterimol/B2: 3.94865  Sterimol/B3: 4.98331
  Sterimol/B4: 5.34428  Sterimol/L: 19.7713 
 
 Surface and Volume Properties
  Accessible surface: 687.856  Positive charged surface: 467.445  Negative charged surface: 220.411  Volume: 404.5
  Hydrophobic surface: 574.005  Hydrophilic surface: 113.851
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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MMs01025466
CHEMDIV-ZINC06796751