MMsINC Database Search


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MMsINC code: MMs00278775

Type: Neutral
Formula: C₂₆H₂₅N₂O+

SMILES:

o1c(c([n+](CC)c1\C=C\N(C)c1ccccc1)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C26H25N2O/c1-3-28-24(19-20-27(2)23-17-11-6-12-18-23)29-26(22-15-9-5-10-16-22)25(28)21-13-7-4-8-14-21/h4-20H,3H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.203 kcal/mol

Physical Properties
Molecular Weight: 381.499 g/mol	logS: -6.9863	SlogP: 6.2945	Reactive groups: 0

Topological Properties
Globularity: 0.0434296	Sterimol/B1: 2.00313	Sterimol/B2: 2.57463	Sterimol/B3: 4.67801
Sterimol/B4: 10.0588	Sterimol/L: 18.4253

Surface and Volume Properties
Accessible surface: 687.808	Positive charged surface: 425.085	Negative charged surface: 262.723	Volume: 400
Hydrophobic surface: 644.968	Hydrophilic surface: 42.84

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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.