MMsINC Database Search


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MMsINC code: MMs02856093

Type: Ionized
Formula: C₁₄H₂₄ClN₂O+

SMILES:

Clc1ccc(cc1)C(O)CNCC[NH+](CC)CC

InChI:

InChI=1/C14H23ClN2O/c1-3-17(4-2)10-9-16-11-14(18)12-5-7-13(15)8-6-12/h5-8,14,16,18H,3-4,9-11H2,1-2H3/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.9418 kcal/mol

Physical Properties
Molecular Weight: 271.812 g/mol	logS: -2.18505	SlogP: 0.9832	Reactive groups: 0

Topological Properties
Globularity: 0.0629113	Sterimol/B1: 2.16422	Sterimol/B2: 2.84685	Sterimol/B3: 4.65355
Sterimol/B4: 6.76441	Sterimol/L: 17.1334

Surface and Volume Properties
Accessible surface: 563.388	Positive charged surface: 369.551	Negative charged surface: 193.837	Volume: 286.5
Hydrophobic surface: 452.81	Hydrophilic surface: 110.578

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs02856092
PUBCHEM-ZINC02020780