MMsINC Database Search


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MMsINC code: MMs02800028

Type: Neutral
Formula: C₂₁H₂₁ClN₂O

SMILES:

Clc1nc2c(cc1CN(Cc1ccccc1)C(=O)C)cc(cc2C)C

InChI:

InChI=1/C21H21ClN2O/c1-14-9-15(2)20-18(10-14)11-19(21(22)23-20)13-24(16(3)25)12-17-7-5-4-6-8-17/h4-11H,12-13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.3118 kcal/mol

Physical Properties
Molecular Weight: 352.865 g/mol	logS: -5.46876	SlogP: 5.58654	Reactive groups: 0

Topological Properties
Globularity: 0.0494725	Sterimol/B1: 3.25439	Sterimol/B2: 3.57657	Sterimol/B3: 3.76801
Sterimol/B4: 6.68677	Sterimol/L: 17.6205

Surface and Volume Properties
Accessible surface: 588.877	Positive charged surface: 323.341	Negative charged surface: 260.353	Volume: 345
Hydrophobic surface: 526.64	Hydrophilic surface: 62.237

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.