MMsINC Database Search


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MMsINC code: MMs02644257

Type: Ionized
Formula: C₁₈H₂₂ClN₂+

SMILES:

Clc1ccc(N2CC[NH+](CC2)Cc2ccc(cc2)C)cc1

InChI:

InChI=1/C18H21ClN2/c1-15-2-4-16(5-3-15)14-20-10-12-21(13-11-20)18-8-6-17(19)7-9-18/h2-9H,10-14H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.0207 kcal/mol

Physical Properties
Molecular Weight: 301.841 g/mol	logS: -4.31074	SlogP: 2.81992	Reactive groups: 0

Topological Properties
Globularity: 0.0631391	Sterimol/B1: 2.55724	Sterimol/B2: 3.26596	Sterimol/B3: 4.70895
Sterimol/B4: 5.44404	Sterimol/L: 18.8093

Surface and Volume Properties
Accessible surface: 573.181	Positive charged surface: 360.346	Negative charged surface: 212.835	Volume: 309.125
Hydrophobic surface: 542.012	Hydrophilic surface: 31.169

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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Parent related molecule:

MMs02644256
PUBCHEM-ZINC00239593