MMsINC Database Search


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MMsINC code: MMs03153672

Type: Neutral
Formula: C₁₈H₁₈ClN₃O

SMILES:

Clc1cc(ccc1)-c1n(C)c(nc1)NCc1ccccc1OC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.3593 kcal/mol

Physical Properties
Molecular Weight: 327.815 g/mol	logS: -5.22906	SlogP: 4.9868	Reactive groups: 0

Topological Properties
Globularity: 0.0770821	Sterimol/B1: 2.33044	Sterimol/B2: 3.99645	Sterimol/B3: 5.01512
Sterimol/B4: 5.16694	Sterimol/L: 17.3422

Surface and Volume Properties
Accessible surface: 585.432	Positive charged surface: 371.48	Negative charged surface: 213.952	Volume: 313.75
Hydrophobic surface: 546.022	Hydrophilic surface: 39.41

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.