MMsINC Database Search


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MMsINC code: MMs00677588

Type: Neutral
Formula: C₂₁H₂₃ClN₂O₂

SMILES:

Clc1cc(NC(=O)C2CC(=O)N(C2)c2ccc(cc2)C(C)C)ccc1C

InChI:

InChI=1/C21H23ClN2O2/c1-13(2)15-5-8-18(9-6-15)24-12-16(10-20(24)25)21(26)23-17-7-4-14(3)19(22)11-17/h4-9,11,13,16H,10,12H2,1-3H3,(H,23,26)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9958 kcal/mol

Physical Properties
Molecular Weight: 370.88 g/mol	logS: -5.66377	SlogP: 4.76342	Reactive groups: 0

Topological Properties
Globularity: 0.0493155	Sterimol/B1: 2.80849	Sterimol/B2: 3.90179	Sterimol/B3: 3.92904
Sterimol/B4: 8.31428	Sterimol/L: 18.7992

Surface and Volume Properties
Accessible surface: 652.821	Positive charged surface: 381.911	Negative charged surface: 270.91	Volume: 359.125
Hydrophobic surface: 548.377	Hydrophilic surface: 104.444

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.