MMsINC Database Search


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MMsINC code: MMs01853722

Type: Neutral
Formula: C₂₂H₂₀ClN₃O₂

SMILES:

Clc1ccc(cc1)Cn1cc2N(C)C(=O)N(C)C(=O)c2c1-c1cc(ccc1)C

InChI:

InChI=1/C22H20ClN3O2/c1-14-5-4-6-16(11-14)20-19-18(24(2)22(28)25(3)21(19)27)13-26(20)12-15-7-9-17(23)10-8-15/h4-11,13H,12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0635 kcal/mol

Physical Properties
Molecular Weight: 393.874 g/mol	logS: -5.43444	SlogP: 5.07342	Reactive groups: 0

Topological Properties
Globularity: 0.198717	Sterimol/B1: 2.46473	Sterimol/B2: 3.76044	Sterimol/B3: 5.92723
Sterimol/B4: 9.94989	Sterimol/L: 13.6835

Surface and Volume Properties
Accessible surface: 628.55	Positive charged surface: 385.771	Negative charged surface: 242.778	Volume: 369.625
Hydrophobic surface: 546.109	Hydrophilic surface: 82.441

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.