MMsINC Database Search


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MMsINC code: MMs01666949

Type: Neutral
Formula: C₁₉H₁₈ClN₃O

SMILES:

Clc1cc2nccc(N3CCN(CC3)c3ccc(O)cc3)c2cc1

InChI:

InChI=1/C19H18ClN3O/c20-14-1-6-17-18(13-14)21-8-7-19(17)23-11-9-22(10-12-23)15-2-4-16(24)5-3-15/h1-8,13,24H,9-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=194.303 kcal/mol

Physical Properties
Molecular Weight: 339.826 g/mol	logS: -4.14376	SlogP: 3.9204	Reactive groups: 0

Topological Properties
Globularity: 0.0737907	Sterimol/B1: 2.55992	Sterimol/B2: 4.177	Sterimol/B3: 4.59504
Sterimol/B4: 5.92308	Sterimol/L: 17.7104

Surface and Volume Properties
Accessible surface: 575.425	Positive charged surface: 348.687	Negative charged surface: 222.166	Volume: 316.75
Hydrophobic surface: 478.63	Hydrophilic surface: 96.795

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.