MMsINC Database Search


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MMsINC code: MMs01206696

Type: Neutral
Formula: C₁₈H₁₈ClN₃O

SMILES:

Clc1cc2nc(nc(NCCOC)c2cc1)-c1ccc(cc1)C

InChI:

InChI=1/C18H18ClN3O/c1-12-3-5-13(6-4-12)17-21-16-11-14(19)7-8-15(16)18(22-17)20-9-10-23-2/h3-8,11H,9-10H2,1-2H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4887 kcal/mol

Physical Properties
Molecular Weight: 327.815 g/mol	logS: -6.27865	SlogP: 4.31692	Reactive groups: 0

Topological Properties
Globularity: 0.018039	Sterimol/B1: 2.91985	Sterimol/B2: 3.03583	Sterimol/B3: 3.66459
Sterimol/B4: 10.1353	Sterimol/L: 16.0792

Surface and Volume Properties
Accessible surface: 602.181	Positive charged surface: 363.126	Negative charged surface: 228.434	Volume: 314.25
Hydrophobic surface: 551.804	Hydrophilic surface: 50.377

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.