MMsINC Database Search


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MMsINC code: MMs00170212

Type: Neutral
Formula: C₂₁H₂₁ClN₂O₂

SMILES:

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

InChI:

InChI=1/C21H21ClN2O2/c1-12(2)21(26)24-18(14-8-6-13(3)7-9-14)16-11-17(22)15-5-4-10-23-19(15)20(16)25/h4-12,18,25H,1-3H3,(H,24,26)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3671 kcal/mol

Physical Properties
Molecular Weight: 368.864 g/mol	logS: -5.14461	SlogP: 4.85932	Reactive groups: 0

Topological Properties
Globularity: 0.233577	Sterimol/B1: 4.3922	Sterimol/B2: 4.93798	Sterimol/B3: 5.31361
Sterimol/B4: 8.75167	Sterimol/L: 13.8797

Surface and Volume Properties
Accessible surface: 620.553	Positive charged surface: 359.951	Negative charged surface: 255.114	Volume: 351.875
Hydrophobic surface: 504.985	Hydrophilic surface: 115.568

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.