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PUBCHEM-ZINC06569654

 MMsINC code: MMs03802127
Type: Ionized
Formula: C26H35N2O3+
SMILES:   O1C2C(C=C3C(C2)(CCC=C3C)C)C(C[NH+]2CCN(CC2)c2ccc(OC)cc2)C1=O
InChI:   InChI=1/C26H34N2O3/c1-18-5-4-10-26(2)16-24-21(15-23(18)26)22(25(29)31-24)17-27-11-13-28(14-12-27)19-6-8-20(30-3)9-7-19/h5-9,15,21-22,24H,4,10-14,16-17H2,1-3H3/p+1/t21-,22+,24+,26+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.505 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.577 g/mol  logS: -4.28835  SlogP: 2.6344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0703158  Sterimol/B1: 2.86561  Sterimol/B2: 3.16609  Sterimol/B3: 4.81768
  Sterimol/B4: 9.43026  Sterimol/L: 18.9967 
 
 Surface and Volume Properties
  Accessible surface: 707.973  Positive charged surface: 526.318  Negative charged surface: 181.655  Volume: 433.125
  Hydrophobic surface: 580.561  Hydrophilic surface: 127.412
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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:


MMs03802126
PUBCHEM-ZINC06569654