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IBS-ZINC04819762

 MMsINC code: MMs01898670
Type: Ionized
Formula: C23H26N3O4+
SMILES:   O=C1c2c(ccc(C(=O)N3CC([NH2+]CC3C)C)c2NCCO)C(=O)c2c1cccc2
InChI:   InChI=1/C23H25N3O4/c1-13-12-26(14(2)11-25-13)23(30)18-8-7-17-19(20(18)24-9-10-27)22(29)16-6-4-3-5-15(16)21(17)28/h3-8,13-14,24-25,27H,9-12H2,1-2H3/p+1/t13-,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.478 g/mol  logS: -4.06487  SlogP: 0.6624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141467  Sterimol/B1: 2.70391  Sterimol/B2: 5.0766  Sterimol/B3: 6.12397
  Sterimol/B4: 6.37855  Sterimol/L: 16.9615 
 
 Surface and Volume Properties
  Accessible surface: 643.629  Positive charged surface: 436.326  Negative charged surface: 207.303  Volume: 390.125
  Hydrophobic surface: 450.726  Hydrophilic surface: 192.903
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs01898669
IBS-ZINC04819762