MMsINC Database Search


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MMsINC code: MMs00412515

Type: Neutral
Formula: C₁₇H₁₅ClN₂O₂

SMILES:

Clc1cc(ccc1)CNC1CC(=O)N(C1=O)c1ccccc1

InChI:

InChI=1/C17H15ClN2O2/c18-13-6-4-5-12(9-13)11-19-15-10-16(21)20(17(15)22)14-7-2-1-3-8-14/h1-9,15,19H,10-11H2/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0988 kcal/mol

Physical Properties
Molecular Weight: 314.772 g/mol	logS: -4.16818	SlogP: 3.0281	Reactive groups: 0

Topological Properties
Globularity: 0.0441788	Sterimol/B1: 3.22874	Sterimol/B2: 3.56437	Sterimol/B3: 4.16203
Sterimol/B4: 6.56449	Sterimol/L: 16.0814

Surface and Volume Properties
Accessible surface: 560.925	Positive charged surface: 279.279	Negative charged surface: 281.646	Volume: 289.625
Hydrophobic surface: 476.944	Hydrophilic surface: 83.981

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.