MMsINC Database Search


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MMsINC code: MMs00481486

Type: Neutral
Formula: C₁₅H₁₇ClN+

SMILES:

Clc1cc(ccc1)C[NH2+]C(C)c1ccccc1

InChI:

InChI=1/C15H16ClN/c1-12(14-7-3-2-4-8-14)17-11-13-6-5-9-15(16)10-13/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)=36.3132 kcal/mol

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

Topological Properties
Globularity: 0.147475	Sterimol/B1: 2.07386	Sterimol/B2: 3.14896	Sterimol/B3: 4.76587
Sterimol/B4: 6.7022	Sterimol/L: 14.0917

Surface and Volume Properties
Accessible surface: 500.452	Positive charged surface: 269.461	Negative charged surface: 230.991	Volume: 256.75
Hydrophobic surface: 464.496	Hydrophilic surface: 35.956

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

MMs00481487
AURORAFEINCHEMIE-ZINC06779846