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NCID-ZINC01661611

 MMsINC code: MMs02298658
Type: Neutral
Formula: C23H23N3O3
SMILES:   Oc1cc(ccc1)C1N2C(Cc3c1[nH]c1c3cccc1)C(=O)N(CCCC)C2=O
InChI:   InChI=1/C23H23N3O3/c1-2-3-11-25-22(28)19-13-17-16-9-4-5-10-18(16)24-20(17)21(26(19)23(25)29)14-7-6-8-15(27)12-14/h4-10,12,19,21,24,27H,2-3,11,13H2,1H3/t19-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.7674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.455 g/mol  logS: -4.77324  SlogP: 4.04737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138088  Sterimol/B1: 2.09943  Sterimol/B2: 4.7261  Sterimol/B3: 6.24066
  Sterimol/B4: 8.28108  Sterimol/L: 16.5533 
 
 Surface and Volume Properties
  Accessible surface: 640.217  Positive charged surface: 410.233  Negative charged surface: 224.011  Volume: 369.5
  Hydrophobic surface: 492.88  Hydrophilic surface: 147.337
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.