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PUBCHEM-ZINC04287845

 MMsINC code: MMs03111794
Type: Neutral
Formula: C23H33N3O3
SMILES:   O=C1N(CC(=O)NC(C)c2ccc(cc2)CC(C)C)C(=O)NC12CCC(CC2)C
InChI:   InChI=1/C23H33N3O3/c1-15(2)13-18-5-7-19(8-6-18)17(4)24-20(27)14-26-21(28)23(25-22(26)29)11-9-16(3)10-12-23/h5-8,15-17H,9-14H2,1-4H3,(H,24,27)(H,25,29)/t16-,17-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.5393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.535 g/mol  logS: -6.30811  SlogP: 3.65847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0441002  Sterimol/B1: 2.78628  Sterimol/B2: 3.69227  Sterimol/B3: 4.82364
  Sterimol/B4: 5.77638  Sterimol/L: 22.1332 
 
 Surface and Volume Properties
  Accessible surface: 713.677  Positive charged surface: 480.59  Negative charged surface: 233.087  Volume: 405.125
  Hydrophobic surface: 518.382  Hydrophilic surface: 195.295
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.