MMsINC Database Search


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MMsINC code: MMs02483135

Type: Neutral
Formula: C₁₆H₁₅ClN₂O₂

SMILES:

Clc1ccc(cc1)C1(O)N(CCN)C(=O)c2c1cccc2

InChI:

InChI=1/C16H15ClN2O2/c17-12-7-5-11(6-8-12)16(21)14-4-2-1-3-13(14)15(20)19(16)10-9-18/h1-8,21H,9-10,18H2/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.0964 kcal/mol

Physical Properties
Molecular Weight: 302.761 g/mol	logS: -3.59439	SlogP: 2.2594	Reactive groups: 0

Topological Properties
Globularity: 0.250154	Sterimol/B1: 2.55165	Sterimol/B2: 3.69745	Sterimol/B3: 4.26272
Sterimol/B4: 10.0568	Sterimol/L: 12.7461

Surface and Volume Properties
Accessible surface: 510.695	Positive charged surface: 271.991	Negative charged surface: 238.704	Volume: 277.125
Hydrophobic surface: 386.668	Hydrophilic surface: 124.027

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02483136
NCID-ZINC05648810