MMsINC Database Search


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MMsINC code: MMs00112722

Type: Neutral
Formula: C₁₇H₁₅ClN₂O₂

SMILES:

Clc1cc(N2C(=O)C(Nc3ccc(cc3)C)CC2=O)ccc1

InChI:

InChI=1/C17H15ClN2O2/c1-11-5-7-13(8-6-11)19-15-10-16(21)20(17(15)22)14-4-2-3-12(18)9-14/h2-9,15,19H,10H2,1H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4285 kcal/mol

Physical Properties
Molecular Weight: 314.772 g/mol	logS: -4.69806	SlogP: 3.39242	Reactive groups: 0

Topological Properties
Globularity: 0.0971147	Sterimol/B1: 2.63922	Sterimol/B2: 3.6518	Sterimol/B3: 4.80228
Sterimol/B4: 6.26187	Sterimol/L: 16.0743

Surface and Volume Properties
Accessible surface: 552.722	Positive charged surface: 274.513	Negative charged surface: 278.209	Volume: 289.375
Hydrophobic surface: 473.008	Hydrophilic surface: 79.714

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.