MMsINC Database Search


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MMsINC code: MMs02213817

Type: Neutral
Formula: C₁₇H₂₀ClN₂+

SMILES:

Clc1ccc(N2CC[NH+](CC2)Cc2ccccc2)cc1

InChI:

InChI=1/C17H19ClN2/c18-16-6-8-17(9-7-16)20-12-10-19(11-13-20)14-15-4-2-1-3-5-15/h1-9H,10-14H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7824 kcal/mol

Physical Properties
Molecular Weight: 287.814 g/mol	logS: -3.83682	SlogP: 2.5115	Reactive groups: 0

Topological Properties
Globularity: 0.0659101	Sterimol/B1: 2.60987	Sterimol/B2: 3.41402	Sterimol/B3: 4.48747
Sterimol/B4: 4.91167	Sterimol/L: 17.5717

Surface and Volume Properties
Accessible surface: 540.585	Positive charged surface: 330.611	Negative charged surface: 209.974	Volume: 294.125
Hydrophobic surface: 510.041	Hydrophilic surface: 30.544

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

MMs02213818
NCID-ZINC00239829