MMsINC Database Search


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MMsINC code: MMs03169429

Type: Neutral
Formula: C₂₅H₂₅N₂O₃+

SMILES:

O1C2=CC(=[N+](C)C)C=CC2=C(c2cc(C)c(N)cc12)c1ccccc1C(OCC)=O

InChI:

InChI=1/C25H24N2O3/c1-5-29-25(28)18-9-7-6-8-17(18)24-19-11-10-16(27(3)4)13-22(19)30-23-14-21(26)15(2)12-20(23)24/h6-14,26H,5H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.008 kcal/mol

Physical Properties
Molecular Weight: 401.486 g/mol	logS: -6.28283	SlogP: 3.93231	Reactive groups: 0

Topological Properties
Globularity: 0.274648	Sterimol/B1: 2.08333	Sterimol/B2: 2.48494	Sterimol/B3: 8.83839
Sterimol/B4: 10.8957	Sterimol/L: 15.4284

Surface and Volume Properties
Accessible surface: 687.236	Positive charged surface: 493.955	Negative charged surface: 190.872	Volume: 398.125
Hydrophobic surface: 591.966	Hydrophilic surface: 95.27

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.