MMsINC Database Search


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MMsINC code: MMs01766515

Type: Neutral
Formula: C₂₁H₁₈ClN₃O

SMILES:

Clc1ccc(cc1)CNc1cc2ncn(c2cc1)-c1ccccc1OC

InChI:

InChI=1/C21H18ClN3O/c1-26-21-5-3-2-4-20(21)25-14-24-18-12-17(10-11-19(18)25)23-13-15-6-8-16(22)9-7-15/h2-12,14,23H,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.165 kcal/mol

Physical Properties
Molecular Weight: 363.848 g/mol	logS: -5.87148	SlogP: 5.566	Reactive groups: 0

Topological Properties
Globularity: 0.0599754	Sterimol/B1: 2.05952	Sterimol/B2: 3.11063	Sterimol/B3: 4.26115
Sterimol/B4: 7.03319	Sterimol/L: 19.862

Surface and Volume Properties
Accessible surface: 640.152	Positive charged surface: 367.522	Negative charged surface: 272.629	Volume: 346
Hydrophobic surface: 591.508	Hydrophilic surface: 48.644

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.