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COMGENEX-ZINC06688364

 MMsINC code: MMs01183311
Type: Neutral
Formula: C23H33N4O3+
SMILES:   O1CC[NH+](CC1)CCN(C(=O)C1N(CCC1)C(=O)C)Cc1n(c2c(c1)cccc2)C
InChI:   InChI=1/C23H32N4O3/c1-18(28)27-9-5-8-22(27)23(29)26(11-10-25-12-14-30-15-13-25)17-20-16-19-6-3-4-7-21(19)24(20)2/h3-4,6-7,16,22H,5,8-15,17H2,1-2H3/p+1/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.1845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.542 g/mol  logS: -2.55315  SlogP: 1.0585  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.247924  Sterimol/B1: 2.51711  Sterimol/B2: 2.66709  Sterimol/B3: 7.03402
  Sterimol/B4: 11.9675  Sterimol/L: 14.7004 
 
 Surface and Volume Properties
  Accessible surface: 711.524  Positive charged surface: 534.244  Negative charged surface: 172.126  Volume: 422.625
  Hydrophobic surface: 630.138  Hydrophilic surface: 81.386
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules


MMs01183312
COMGENEX-ZINC06688364