MMsINC Database Search


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MMsINC code: MMs02321503

Type: Neutral
Formula: C₁₁H₁₄ClN₂+

SMILES:

Clc1cc2[nH]cc(c2cc1)C[NH+](C)C

InChI:

InChI=1/C11H13ClN2/c1-14(2)7-8-6-13-11-5-9(12)3-4-10(8)11/h3-6,13H,7H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.5449 kcal/mol

Physical Properties
Molecular Weight: 209.7 g/mol	logS: -2.25613	SlogP: 1.7322	Reactive groups: 0

Topological Properties
Globularity: 0.0971734	Sterimol/B1: 2.32919	Sterimol/B2: 3.69967	Sterimol/B3: 4.33829
Sterimol/B4: 5.13691	Sterimol/L: 12.828

Surface and Volume Properties
Accessible surface: 419.801	Positive charged surface: 271.317	Negative charged surface: 144.729	Volume: 210
Hydrophobic surface: 322.5	Hydrophilic surface: 97.301

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02321504
NCID-ZINC01688890