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NCID-ZINC05202457

 MMsINC code: MMs02448020
Type: Neutral
Formula: C30H47N3O
SMILES:   O=C(NCC(Cc1c2c(ccc1)cccc2)(C(CC)C)CCN1CCCCC1)CN(CC)CC
InChI:   InChI=1/C30H47N3O/c1-5-25(4)30(18-21-33-19-11-8-12-20-33,24-31-29(34)23-32(6-2)7-3)22-27-16-13-15-26-14-9-10-17-28(26)27/h9-10,13-17,25H,5-8,11-12,18-24H2,1-4H3,(H,31,34)/t25-,30+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=178.953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.726 g/mol  logS: -6.70024  SlogP: 5.74877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184161  Sterimol/B1: 2.21336  Sterimol/B2: 6.22829  Sterimol/B3: 7.29065
  Sterimol/B4: 7.34093  Sterimol/L: 16.3112 
 
 Surface and Volume Properties
  Accessible surface: 782.924  Positive charged surface: 562.472  Negative charged surface: 214.661  Volume: 506
  Hydrophobic surface: 690.286  Hydrophilic surface: 92.638
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02448021
NCID-ZINC05202457