MMsINC Database Search


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MMsINC code: MMs00200938

Type: Neutral
Formula: C₂₁H₂₁ClN₂O₂

SMILES:

Clc1cc(C(NC(=O)C)c2ccc(cc2)C(C)C)c(O)c2ncccc12

InChI:

InChI=1/C21H21ClN2O2/c1-12(2)14-6-8-15(9-7-14)19(24-13(3)25)17-11-18(22)16-5-4-10-23-20(16)21(17)26/h4-12,19,26H,1-3H3,(H,24,25)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4693 kcal/mol

Physical Properties
Molecular Weight: 368.864 g/mol	logS: -5.77151	SlogP: 5.0382	Reactive groups: 0

Topological Properties
Globularity: 0.157077	Sterimol/B1: 2.92361	Sterimol/B2: 4.49333	Sterimol/B3: 5.06291
Sterimol/B4: 9.54528	Sterimol/L: 15.4494

Surface and Volume Properties
Accessible surface: 622.991	Positive charged surface: 363.04	Negative charged surface: 254.857	Volume: 352.5
Hydrophobic surface: 491.229	Hydrophilic surface: 131.762

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.