MMsINC Database Search


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MMsINC code: MMs00446335

Type: Neutral
Formula: C₁₅H₁₇ClN+

SMILES:

Clc1ccc(cc1)C[NH2+]C(C)c1ccccc1

InChI:

InChI=1/C15H16ClN/c1-12(14-5-3-2-4-6-14)17-11-13-7-9-15(16)10-8-13/h2-10,12,17H,11H2,1H3/p+1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.966 kcal/mol

Physical Properties
Molecular Weight: 246.761 g/mol	logS: -3.93039	SlogP: 3.5265	Reactive groups: 0

Topological Properties
Globularity: 0.142944	Sterimol/B1: 2.11668	Sterimol/B2: 3.34642	Sterimol/B3: 4.43137
Sterimol/B4: 6.58441	Sterimol/L: 14.8662

Surface and Volume Properties
Accessible surface: 502.806	Positive charged surface: 267.977	Negative charged surface: 234.829	Volume: 254.625
Hydrophobic surface: 466.769	Hydrophilic surface: 36.037

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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

MMs00446336
AURORAFEINCHEMIE-ZINC00251200