MMsINC Database Search


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MMsINC code: MMs00352477

Type: Neutral
Formula: C₂₅H₂₉N₂O₄+

SMILES:

o1c2c([n+](CC)c1\C=C(/C=C/1\Oc3c(N\1CC)cc(OC)cc3)\CC)cc(OC)c
c2

InChI:

InChI=1/C25H29N2O4/c1-6-17(13-24-26(7-2)20-15-18(28-4)9-11-22(20)30-24)14-25-27(8-3)21-16-19(29-5)10-12-23(21)31-25/h9-16H,6-8H2,1-5H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.528 kcal/mol

Physical Properties
Molecular Weight: 421.517 g/mol	logS: -6.66502	SlogP: 5.5775	Reactive groups: 0

Topological Properties
Globularity: 0.0208407	Sterimol/B1: 2.48453	Sterimol/B2: 3.06936	Sterimol/B3: 4.09485
Sterimol/B4: 7.36961	Sterimol/L: 22.306

Surface and Volume Properties
Accessible surface: 719.941	Positive charged surface: 531.17	Negative charged surface: 188.772	Volume: 421.75
Hydrophobic surface: 610.7	Hydrophilic surface: 109.241

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.