MMsINC Database Search


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MMsINC code: MMs01030898

Type: Neutral
Formula: C₂₃H₂₀ClN₃O₂

SMILES:

Clc1ccc(cc1)Cn1c2c(cccc2)c(CNCc2ncccc2)c1C(O)=O

InChI:

InChI=1/C23H20ClN3O2/c24-17-10-8-16(9-11-17)15-27-21-7-2-1-6-19(21)20(22(27)23(28)29)14-25-13-18-5-3-4-12-26-18/h1-12,25H,13-15H2,(H,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.881 kcal/mol

Physical Properties
Molecular Weight: 405.885 g/mol	logS: -4.59648	SlogP: 5.5252	Reactive groups: 0

Topological Properties
Globularity: 0.0701041	Sterimol/B1: 2.46264	Sterimol/B2: 3.44922	Sterimol/B3: 4.24287
Sterimol/B4: 9.0306	Sterimol/L: 19.0401

Surface and Volume Properties
Accessible surface: 666.04	Positive charged surface: 370.27	Negative charged surface: 291.055	Volume: 381.125
Hydrophobic surface: 557.682	Hydrophilic surface: 108.358

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.