MMsINC Database Search


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MMsINC code: MMs02484437

Type: Neutral
Formula: C₁₉H₂₀ClN₂+

SMILES:

Clc1ccc(N\C=C/C2=[N+](c3c(cccc3)C2(C)C)C)cc1

InChI:

InChI=1/C19H19ClN2/c1-19(2)16-6-4-5-7-17(16)22(3)18(19)12-13-21-15-10-8-14(20)9-11-15/h4-13H,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=207.141 kcal/mol

Physical Properties
Molecular Weight: 311.836 g/mol	logS: -4.89521	SlogP: 4.9718	Reactive groups: 0

Topological Properties
Globularity: 0.0427568	Sterimol/B1: 2.29542	Sterimol/B2: 4.00969	Sterimol/B3: 4.81947
Sterimol/B4: 5.59535	Sterimol/L: 16.9001

Surface and Volume Properties
Accessible surface: 532.156	Positive charged surface: 287.921	Negative charged surface: 244.235	Volume: 309.75
Hydrophobic surface: 496.23	Hydrophilic surface: 35.926

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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.