MMsINC Database Search


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MMsINC code: MMs01405627

Type: Neutral
Formula: C₁₄H₁₃ClN₂O₂

SMILES:

Clc1ccc(cc1)CCNC(=O)C=1C=CC(=O)NC=1

InChI:

InChI=1/C14H13ClN2O2/c15-12-4-1-10(2-5-12)7-8-16-14(19)11-3-6-13(18)17-9-11/h1-6,9H,7-8H2,(H,16,19)(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.6704 kcal/mol

Physical Properties
Molecular Weight: 276.723 g/mol	logS: -3.43616	SlogP: 1.56857	Reactive groups: 0

Topological Properties
Globularity: 0.0516212	Sterimol/B1: 2.41988	Sterimol/B2: 3.58481	Sterimol/B3: 4.16088
Sterimol/B4: 4.81779	Sterimol/L: 18.059

Surface and Volume Properties
Accessible surface: 503.655	Positive charged surface: 245.162	Negative charged surface: 258.493	Volume: 253
Hydrophobic surface: 381.617	Hydrophilic surface: 122.038

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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: no related molecules available.