MMsINC Database Search


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MMsINC code: MMs00727702

Type: Neutral
Formula: C₁₈H₁₉ClN₂O₂

SMILES:

Clc1ccc(cc1)CCNC(=O)C(=O)NC(C)c1ccccc1

InChI:

InChI=1/C18H19ClN2O2/c1-13(15-5-3-2-4-6-15)21-18(23)17(22)20-12-11-14-7-9-16(19)10-8-14/h2-10,13H,11-12H2,1H3,(H,20,22)(H,21,23)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.2316 kcal/mol

Physical Properties
Molecular Weight: 330.815 g/mol	logS: -4.59445	SlogP: 2.97157	Reactive groups: 0

Topological Properties
Globularity: 0.0461937	Sterimol/B1: 2.22052	Sterimol/B2: 2.75573	Sterimol/B3: 4.26054
Sterimol/B4: 6.24931	Sterimol/L: 19.9938

Surface and Volume Properties
Accessible surface: 618.699	Positive charged surface: 325.456	Negative charged surface: 293.243	Volume: 317.125
Hydrophobic surface: 505.928	Hydrophilic surface: 112.771

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