MMsINC Database Search


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MMsINC code: MMs01036585

Type: Neutral
Formula: C₁₇H₁₅ClN₂O₂

SMILES:

Clc1ccc(NC(=O)c2c3c(CN(CC)C3=O)ccc2)cc1

InChI:

InChI=1/C17H15ClN2O2/c1-2-20-10-11-4-3-5-14(15(11)17(20)22)16(21)19-13-8-6-12(18)7-9-13/h3-9H,2,10H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7085 kcal/mol

Physical Properties
Molecular Weight: 314.772 g/mol	logS: -4.57891	SlogP: 3.8344	Reactive groups: 0

Topological Properties
Globularity: 0.0280691	Sterimol/B1: 2.06085	Sterimol/B2: 2.37488	Sterimol/B3: 3.39622
Sterimol/B4: 8.5082	Sterimol/L: 15.6509

Surface and Volume Properties
Accessible surface: 541.936	Positive charged surface: 306.989	Negative charged surface: 234.948	Volume: 288.375
Hydrophobic surface: 457.588	Hydrophilic surface: 84.348

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.