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COMGENEX-ZINC06722016

 MMsINC code: MMs01192676
Type: Neutral
Formula: C20H24N5O3+
SMILES:   O=C([O-])c1cc2[nH+]c(n(c2cc1)Cc1ccncc1)CCNC(=O)C[NH+](C)C
InChI:   InChI=1/C20H23N5O3/c1-24(2)13-19(26)22-10-7-18-23-16-11-15(20(27)28)3-4-17(16)25(18)12-14-5-8-21-9-6-14/h3-6,8-9,11H,7,10,12-13H2,1-2H3,(H,22,26)(H,27,28)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.3345 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.444 g/mol  logS: -2.32673  SlogP: -1.66823  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113583  Sterimol/B1: 3.07141  Sterimol/B2: 5.14511  Sterimol/B3: 5.67419
  Sterimol/B4: 6.63087  Sterimol/L: 17.401 
 
 Surface and Volume Properties
  Accessible surface: 661.444  Positive charged surface: 488.72  Negative charged surface: 172.724  Volume: 373.375
  Hydrophobic surface: 424.586  Hydrophilic surface: 236.858
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 3
  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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Ions/Tautomers related molecules


MMs01192678
COMGENEX-ZINC06722016


MMs01192677
COMGENEX-ZINC06722016