MMsINC Database Search


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MMsINC code: MMs02211744

Type: Neutral
Formula: C₁₉H₂₁N₂O+

SMILES:

o1c2c([n+](CC)c1\C=C\c1ccc(N(C)C)cc1)cccc2

InChI:

InChI=1/C19H21N2O/c1-4-21-17-7-5-6-8-18(17)22-19(21)14-11-15-9-12-16(13-10-15)20(2)3/h5-14H,4H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.6072 kcal/mol

Physical Properties
Molecular Weight: 293.39 g/mol	logS: -4.21823	SlogP: 4.243	Reactive groups: 0

Topological Properties
Globularity: 0.0144377	Sterimol/B1: 2.06993	Sterimol/B2: 2.55676	Sterimol/B3: 3.69311
Sterimol/B4: 7.53477	Sterimol/L: 18.2002

Surface and Volume Properties
Accessible surface: 572.421	Positive charged surface: 394.187	Negative charged surface: 178.234	Volume: 309.625
Hydrophobic surface: 519.893	Hydrophilic surface: 52.528

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.