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IBS-ZINC02231863

 MMsINC code: MMs01810616
Type: Ionized
Formula: C27H32N5O+
SMILES:   O1CC[NH+](CC1)CCNC=1n2nc(C)c(c2N=C(C)C=1Cc1ccccc1)-c1ccccc1
InChI:   InChI=1/C27H31N5O/c1-20-24(19-22-9-5-3-6-10-22)26(28-13-14-31-15-17-33-18-16-31)32-27(29-20)25(21(2)30-32)23-11-7-4-8-12-23/h3-12,28H,13-19H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.137 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.587 g/mol  logS: -5.77601  SlogP: 2.88049  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101172  Sterimol/B1: 2.42246  Sterimol/B2: 6.01715  Sterimol/B3: 6.30687
  Sterimol/B4: 8.68496  Sterimol/L: 18.0447 
 
 Surface and Volume Properties
  Accessible surface: 774.801  Positive charged surface: 547.383  Negative charged surface: 227.418  Volume: 458
  Hydrophobic surface: 719.617  Hydrophilic surface: 55.184
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs01810615
IBS-ZINC02231863