MMsINC Database Search


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MMsINC code: MMs02650899

Type: Ionized
Formula: C₁₈H₂₂ClN₂+

SMILES:

Clc1ccccc1N1CC[NH+](CC1)Cc1cc(ccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.415 kcal/mol

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

Topological Properties
Globularity: 0.0699111	Sterimol/B1: 2.34899	Sterimol/B2: 3.26657	Sterimol/B3: 3.68175
Sterimol/B4: 6.26205	Sterimol/L: 16.4339

Surface and Volume Properties
Accessible surface: 561.233	Positive charged surface: 363.529	Negative charged surface: 197.704	Volume: 311.5
Hydrophobic surface: 531.596	Hydrophilic surface: 29.637

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

search links for this molecule:

Parent related molecule:

MMs02650898
PUBCHEM-ZINC00292033