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MMsINC code: MMs02380736

Type: Neutral
Formula: C₂₁H₂₃ClN₂O₃

SMILES:

Clc1cc2Oc3c(cccc3C)C(NC(=O)CCN3CCOCC3)c2cc1

InChI:

InChI=1/C21H23ClN2O3/c1-14-3-2-4-17-20(16-6-5-15(22)13-18(16)27-21(14)17)23-19(25)7-8-24-9-11-26-12-10-24/h2-6,13,20H,7-12H2,1H3,(H,23,25)/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5878 kcal/mol

Physical Properties
Molecular Weight: 386.879 g/mol	logS: -4.81391	SlogP: 3.77752	Reactive groups: 0

Topological Properties
Globularity: 0.0867641	Sterimol/B1: 2.87901	Sterimol/B2: 4.52705	Sterimol/B3: 5.08521
Sterimol/B4: 8.70384	Sterimol/L: 17.4501

Surface and Volume Properties
Accessible surface: 656.009	Positive charged surface: 427.212	Negative charged surface: 228.798	Volume: 363.125
Hydrophobic surface: 610.201	Hydrophilic surface: 45.808

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02380737
NCID-ZINC03593573