MMsINC Database Search


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MMsINC code: MMs00860238

Type: Neutral
Formula: C₂₁H₂₁ClN₂O₃

SMILES:

Clc1ccc2c(ncc(C(OCC)=O)c2Nc2cc(ccc2OC)C)c1C

InChI:

InChI=1/C21H21ClN2O3/c1-5-27-21(25)15-11-23-19-13(3)16(22)8-7-14(19)20(15)24-17-10-12(2)6-9-18(17)26-4/h6-11H,5H2,1-4H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.643 kcal/mol

Physical Properties
Molecular Weight: 384.863 g/mol	logS: -5.72174	SlogP: 5.43394	Reactive groups: 0

Topological Properties
Globularity: 0.270847	Sterimol/B1: 1.98889	Sterimol/B2: 4.73319	Sterimol/B3: 5.68674
Sterimol/B4: 10.8527	Sterimol/L: 14.2198

Surface and Volume Properties
Accessible surface: 649.614	Positive charged surface: 433.009	Negative charged surface: 213.988	Volume: 363.375
Hydrophobic surface: 576.136	Hydrophilic surface: 73.478

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.