MMsINC Database Search


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MMsINC code: MMs01030857

Type: Neutral
Formula: C₂₀H₂₁ClN₂O₃

SMILES:

Clc1ccccc1Cn1c2c(cccc2)c(CNCCOC)c1C(O)=O

InChI:

InChI=1/C20H21ClN2O3/c1-26-11-10-22-12-16-15-7-3-5-9-18(15)23(19(16)20(24)25)13-14-6-2-4-8-17(14)21/h2-9,22H,10-13H2,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7321 kcal/mol

Physical Properties
Molecular Weight: 372.852 g/mol	logS: -4.07644	SlogP: 4.31	Reactive groups: 0

Topological Properties
Globularity: 0.0971172	Sterimol/B1: 2.50483	Sterimol/B2: 4.04018	Sterimol/B3: 5.20815
Sterimol/B4: 7.53347	Sterimol/L: 16.9818

Surface and Volume Properties
Accessible surface: 619.358	Positive charged surface: 397.064	Negative charged surface: 217.307	Volume: 351.5
Hydrophobic surface: 521.07	Hydrophilic surface: 98.288

Pharmacophoric Properties
Hydrogen bond donors: 3	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.