MMsINC Database Search


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MMsINC code: MMs00112710

Type: Neutral
Formula: C₁₇H₁₅ClN₂O₂

SMILES:

Clc1cc(N2C(=O)C(Nc3cc(ccc3)C)CC2=O)ccc1

InChI:

InChI=1/C17H15ClN2O2/c1-11-4-2-6-13(8-11)19-15-10-16(21)20(17(15)22)14-7-3-5-12(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)=83.7051 kcal/mol

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

Topological Properties
Globularity: 0.127365	Sterimol/B1: 3.3406	Sterimol/B2: 3.72288	Sterimol/B3: 5.04685
Sterimol/B4: 5.35294	Sterimol/L: 15.6801

Surface and Volume Properties
Accessible surface: 551.076	Positive charged surface: 276.809	Negative charged surface: 274.267	Volume: 288.625
Hydrophobic surface: 469.664	Hydrophilic surface: 81.412

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.