MMsINC Database Search


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MMsINC code: MMs03127966

Type: Neutral
Formula: C₂₆H₂₇N₂O₃+

SMILES:

O1C2=CC(=[N+](C)C)C=CC2=C(c2c1cc(N(C)C)cc2)c1ccccc1C(OCC)=O

InChI:

InChI=1/C26H27N2O3/c1-6-30-26(29)20-10-8-7-9-19(20)25-21-13-11-17(27(2)3)15-23(21)31-24-16-18(28(4)5)12-14-22(24)25/h7-16H,6H2,1-5H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=168.02 kcal/mol

Physical Properties
Molecular Weight: 415.513 g/mol	logS: -6.32889	SlogP: 4.10769	Reactive groups: 0

Topological Properties
Globularity: 0.24721	Sterimol/B1: 2.46645	Sterimol/B2: 2.508	Sterimol/B3: 9.3084
Sterimol/B4: 11.0424	Sterimol/L: 15.9291

Surface and Volume Properties
Accessible surface: 716.775	Positive charged surface: 548.083	Negative charged surface: 165.724	Volume: 416.375
Hydrophobic surface: 673.814	Hydrophilic surface: 42.961

Pharmacophoric Properties
Hydrogen bond donors: 0	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.