MMsINC Database Search


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MMsINC code: MMs01238171

Type: Neutral
Formula: C₂₀H₁₆ClN₃O₂

SMILES:

Clc1ccc(cc1)C(Nc1noc(c1)C)c1ccc2c(nccc2)c1O

InChI:

InChI=1/C20H16ClN3O2/c1-12-11-17(24-26-12)23-18(14-4-7-15(21)8-5-14)16-9-6-13-3-2-10-22-19(13)20(16)25/h2-11,18,25H,1H3,(H,23,24)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.8804 kcal/mol

Physical Properties
Molecular Weight: 365.82 g/mol	logS: -4.94902	SlogP: 5.18722	Reactive groups: 0

Topological Properties
Globularity: 0.174137	Sterimol/B1: 2.40673	Sterimol/B2: 3.07126	Sterimol/B3: 5.06256
Sterimol/B4: 9.69704	Sterimol/L: 16.4678

Surface and Volume Properties
Accessible surface: 599.066	Positive charged surface: 298.914	Negative charged surface: 294.905	Volume: 331.75
Hydrophobic surface: 506.722	Hydrophilic surface: 92.344

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.