MMsINC Database Search


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MMsINC code: MMs00962908

Type: Neutral
Formula: C₂₂H₁₇ClN₂O₂

SMILES:

Clc1ccccc1CN1c2c(cccc2)C(=O)N(c2cc(ccc2)C)C1=O

InChI:

InChI=1/C22H17ClN2O2/c1-15-7-6-9-17(13-15)25-21(26)18-10-3-5-12-20(18)24(22(25)27)14-16-8-2-4-11-19(16)23/h2-13H,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.88 kcal/mol

Physical Properties
Molecular Weight: 376.843 g/mol	logS: -6.52589	SlogP: 5.70182	Reactive groups: 0

Topological Properties
Globularity: 0.175318	Sterimol/B1: 2.33186	Sterimol/B2: 5.7963	Sterimol/B3: 6.06509
Sterimol/B4: 6.97849	Sterimol/L: 13.7607

Surface and Volume Properties
Accessible surface: 587.126	Positive charged surface: 323.08	Negative charged surface: 264.047	Volume: 346.75
Hydrophobic surface: 534.45	Hydrophilic surface: 52.676

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.