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NCID-ZINC05424131

 MMsINC code: MMs02460674
Type: Neutral
Formula: C24H29N3O4
SMILES:   O1CC1CNc1c2c(C(=O)c3c(cccc3)C2=O)c(NCC(O)CN(CC)CC)cc1
InChI:   InChI=1/C24H29N3O4/c1-3-27(4-2)13-15(28)11-25-19-9-10-20(26-12-16-14-31-16)22-21(19)23(29)17-7-5-6-8-18(17)24(22)30/h5-10,15-16,25-26,28H,3-4,11-14H2,1-2H3/t15-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.513 g/mol  logS: -4.11917  SlogP: 2.3873  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0341408  Sterimol/B1: 2.34147  Sterimol/B2: 5.64287  Sterimol/B3: 6.49214
  Sterimol/B4: 8.38829  Sterimol/L: 19.3707 
 
 Surface and Volume Properties
  Accessible surface: 723.959  Positive charged surface: 472.355  Negative charged surface: 251.604  Volume: 413.5
  Hydrophobic surface: 560.269  Hydrophilic surface: 163.69
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs02460675
NCID-ZINC05424131