MMsINC Database Search


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MMsINC code: MMs01024928

Type: Neutral
Formula: C₂₀H₂₁ClN₂O₃

SMILES:

Clc1ccc(cc1)CCNCc1c2c(n(C)c1C(O)=O)cc(OC)cc2

InChI:

InChI=1/C20H21ClN2O3/c1-23-18-11-15(26-2)7-8-16(18)17(19(23)20(24)25)12-22-10-9-13-3-5-14(21)6-4-13/h3-8,11,22H,9-10,12H2,1-2H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7999 kcal/mol

Physical Properties
Molecular Weight: 372.852 g/mol	logS: -4.04565	SlogP: 4.49637	Reactive groups: 0

Topological Properties
Globularity: 0.0270473	Sterimol/B1: 2.66521	Sterimol/B2: 3.61682	Sterimol/B3: 3.62601
Sterimol/B4: 8.58044	Sterimol/L: 19.1229

Surface and Volume Properties
Accessible surface: 646.258	Positive charged surface: 406.322	Negative charged surface: 235.185	Volume: 351.125
Hydrophobic surface: 534.698	Hydrophilic surface: 111.56

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.