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CHEMDIV-ZINC02960444

 MMsINC code: MMs00898658
Type: Ionized
Formula: C23H30N5O+
SMILES:   O=C(NC(C)C)C1CC[NH+](CC1)Cc1cnn(c1-n1cccc1)-c1ccccc1
InChI:   InChI=1/C23H29N5O/c1-18(2)25-22(29)19-10-14-26(15-11-19)17-20-16-24-28(21-8-4-3-5-9-21)23(20)27-12-6-7-13-27/h3-9,12-13,16,18-19H,10-11,14-15,17H2,1-2H3,(H,25,29)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.2999 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: 0.120382  Sterimol/B1: 2.73502  Sterimol/B2: 4.13355  Sterimol/B3: 5.53149
  Sterimol/B4: 7.7863  Sterimol/L: 18.028 
 
 Surface and Volume Properties
  Accessible surface: 701.644  Positive charged surface: 471.421  Negative charged surface: 230.222  Volume: 407.125
  Hydrophobic surface: 576.243  Hydrophilic surface: 125.401
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00898657
CHEMDIV-ZINC02960444