MMsINC Database Search


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MMsINC code: MMs02636487

Type: Neutral
Formula: C₁₈H₁₇ClN₂O₂

SMILES:

Clc1cc2c(NC(=O)CN(C(=O)CC)C2c2ccccc2)cc1

InChI:

InChI=1/C18H17ClN2O2/c1-2-17(23)21-11-16(22)20-15-9-8-13(19)10-14(15)18(21)12-6-4-3-5-7-12/h3-10,18H,2,11H2,1H3,(H,20,22)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.159 kcal/mol

Physical Properties
Molecular Weight: 328.799 g/mol	logS: -4.48727	SlogP: 3.7156	Reactive groups: 0

Topological Properties
Globularity: 0.376645	Sterimol/B1: 4.00113	Sterimol/B2: 5.76364	Sterimol/B3: 5.80732
Sterimol/B4: 5.92941	Sterimol/L: 12.3812

Surface and Volume Properties
Accessible surface: 530.731	Positive charged surface: 271.866	Negative charged surface: 258.864	Volume: 302.875
Hydrophobic surface: 421.243	Hydrophilic surface: 109.488

Pharmacophoric Properties
Hydrogen bond donors: 1	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.