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PUBCHEM-ZINC03233840

 MMsINC code: MMs03008948
Type: Ionized
Formula: C24H30N3O3+
SMILES:   O(C(=O)C1CCC[NH+](C1)CC(=O)Nc1cc2c3c(n(c2cc1)CC)cccc3)CC
InChI:   InChI=1/C24H29N3O3/c1-3-27-21-10-6-5-9-19(21)20-14-18(11-12-22(20)27)25-23(28)16-26-13-7-8-17(15-26)24(29)30-4-2/h5-6,9-12,14,17H,3-4,7-8,13,15-16H2,1-2H3,(H,25,28)/p+1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.9028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.522 g/mol  logS: -4.86251  SlogP: 2.8773  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0337849  Sterimol/B1: 2.5663  Sterimol/B2: 3.5698  Sterimol/B3: 5.76456
  Sterimol/B4: 7.71113  Sterimol/L: 22.3464 
 
 Surface and Volume Properties
  Accessible surface: 740.118  Positive charged surface: 505.969  Negative charged surface: 222.404  Volume: 414.375
  Hydrophobic surface: 605.789  Hydrophilic surface: 134.329
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs03008947
PUBCHEM-ZINC03233840