MMsINC Database Search


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MMsINC code: MMs00659602

Type: Neutral
Formula: C₂₁H₂₁ClN₂O₃

SMILES:

Clc1ccc(nc1)NC(=O)c1oc(cc1)COc1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C21H21ClN2O3/c1-21(2,3)14-4-7-16(8-5-14)26-13-17-9-10-18(27-17)20(25)24-19-11-6-15(22)12-23-19/h4-12H,13H2,1-3H3,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5576 kcal/mol

Physical Properties
Molecular Weight: 384.863 g/mol	logS: -6.88463	SlogP: 5.7232	Reactive groups: 0

Topological Properties
Globularity: 0.0336017	Sterimol/B1: 2.92613	Sterimol/B2: 3.56597	Sterimol/B3: 3.97267
Sterimol/B4: 7.54986	Sterimol/L: 22.0367

Surface and Volume Properties
Accessible surface: 682.511	Positive charged surface: 388.116	Negative charged surface: 294.395	Volume: 361.75
Hydrophobic surface: 548.804	Hydrophilic surface: 133.707

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.