MMsINC Database Search


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MMsINC code: MMs02935130

Type: Neutral
Formula: C₂₀H₂₁ClN₂O₃

SMILES:

Clc1cc(OCC(OC(=O)C)Cn2c3cc(C)c(cc3nc2)C)ccc1

InChI:

InChI=1/C20H21ClN2O3/c1-13-7-19-20(8-14(13)2)23(12-22-19)10-18(26-15(3)24)11-25-17-6-4-5-16(21)9-17/h4-9,12,18H,10-11H2,1-3H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.8098 kcal/mol

Physical Properties
Molecular Weight: 372.852 g/mol	logS: -5.64097	SlogP: 4.58364	Reactive groups: 0

Topological Properties
Globularity: 0.084992	Sterimol/B1: 4.04133	Sterimol/B2: 4.19294	Sterimol/B3: 4.6403
Sterimol/B4: 5.85949	Sterimol/L: 18.0426

Surface and Volume Properties
Accessible surface: 634.548	Positive charged surface: 360.721	Negative charged surface: 273.826	Volume: 353.125
Hydrophobic surface: 580.079	Hydrophilic surface: 54.469

Pharmacophoric Properties
Hydrogen bond donors: 0	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.