MMsINC Database Search


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MMsINC code: MMs00620195

Type: Ionized
Formula: C₁₈H₂₂ClN₂O+

SMILES:

Clc1cc(NC(=O)CC[NH+](Cc2ccccc2)CC)ccc1

InChI:

InChI=1/C18H21ClN2O/c1-2-21(14-15-7-4-3-5-8-15)12-11-18(22)20-17-10-6-9-16(19)13-17/h3-10,13H,2,11-12,14H2,1H3,(H,20,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.0724 kcal/mol

Physical Properties
Molecular Weight: 317.84 g/mol	logS: -4.17179	SlogP: 3.04	Reactive groups: 0

Topological Properties
Globularity: 0.105312	Sterimol/B1: 2.57421	Sterimol/B2: 3.99513	Sterimol/B3: 4.06683
Sterimol/B4: 9.09104	Sterimol/L: 15.7359

Surface and Volume Properties
Accessible surface: 602.002	Positive charged surface: 346.248	Negative charged surface: 255.754	Volume: 322.125
Hydrophobic surface: 524.164	Hydrophilic surface: 77.838

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs00620194
CHEMBRIDGE-ZINC00454658