MMsINC Database Search


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MMsINC code: MMs01651705

Type: Neutral
Formula: C₁₈H₁₉ClN₂O

SMILES:

Clc1cc2nc3c(cc(OC)cc3)c(NCC(C)C)c2cc1

InChI:

InChI=1/C18H19ClN2O/c1-11(2)10-20-18-14-6-4-12(19)8-17(14)21-16-7-5-13(22-3)9-15(16)18/h4-9,11H,10H2,1-3H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.409 kcal/mol

Physical Properties
Molecular Weight: 314.816 g/mol	logS: -5.13198	SlogP: 5.1179	Reactive groups: 0

Topological Properties
Globularity: 0.0621541	Sterimol/B1: 2.28768	Sterimol/B2: 2.51335	Sterimol/B3: 4.01834
Sterimol/B4: 10.6408	Sterimol/L: 14.2424

Surface and Volume Properties
Accessible surface: 551.083	Positive charged surface: 331.955	Negative charged surface: 210.75	Volume: 306.75
Hydrophobic surface: 463.237	Hydrophilic surface: 87.846

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.