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NIH-ZINC04295897

 MMsINC code: MMs02533938
Type: Ionized
Formula: C24H30N5O4+
SMILES:   O(CC)c1cc2c([nH]c(C(OCC)=O)c2NC(=O)C[NH+]2CCN(CC2)c2ncccc2)c
c1
InChI:   InChI=1/C24H29N5O4/c1-3-32-17-8-9-19-18(15-17)22(23(26-19)24(31)33-4-2)27-21(30)16-28-11-13-29(14-12-28)20-7-5-6-10-25-20/h5-10,15,26H,3-4,11-14,16H2,1-2H3,(H,27,30)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.5701 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.535 g/mol  logS: -3.91353  SlogP: 1.4819  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0621893  Sterimol/B1: 2.21897  Sterimol/B2: 4.40104  Sterimol/B3: 4.44538
  Sterimol/B4: 15.1305  Sterimol/L: 19.2829 
 
 Surface and Volume Properties
  Accessible surface: 796.297  Positive charged surface: 589.237  Negative charged surface: 201.961  Volume: 440.5
  Hydrophobic surface: 621.114  Hydrophilic surface: 175.183
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0
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Parent related molecule:


MMs02533937
NIH-ZINC04295897