MMsINC Database Search


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MMsINC code: MMs00859669

Type: Neutral
Formula: C₂₁H₁₉ClN₂O₄

SMILES:

Clc1ccc2c(ncc(C(OCC)=O)c2Nc2cc3OCCOc3cc2)c1C

InChI:

InChI=1/C21H19ClN2O4/c1-3-26-21(25)15-11-23-19-12(2)16(22)6-5-14(19)20(15)24-13-4-7-17-18(10-13)28-9-8-27-17/h4-7,10-11H,3,8-9H2,1-2H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.281 kcal/mol

Physical Properties
Molecular Weight: 398.846 g/mol	logS: -5.44704	SlogP: 4.88812	Reactive groups: 0

Topological Properties
Globularity: 0.0948671	Sterimol/B1: 2.40684	Sterimol/B2: 3.86939	Sterimol/B3: 4.01547
Sterimol/B4: 13.1031	Sterimol/L: 15.6003

Surface and Volume Properties
Accessible surface: 648.813	Positive charged surface: 436.563	Negative charged surface: 209.283	Volume: 358.125
Hydrophobic surface: 556.676	Hydrophilic surface: 92.137

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.