MMsINC Database Search


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MMsINC code: MMs00805118

Type: Neutral
Formula: C₁₈H₁₇ClN₂O

SMILES:

Clc1cccc(-c2oc(cc2)CNCc2cccnc2)c1C

InChI:

InChI=1/C18H17ClN2O/c1-13-16(5-2-6-17(13)19)18-8-7-15(22-18)12-21-11-14-4-3-9-20-10-14/h2-10,21H,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7983 kcal/mol

Physical Properties
Molecular Weight: 312.8 g/mol	logS: -4.67665	SlogP: 5.12602	Reactive groups: 0

Topological Properties
Globularity: 0.108559	Sterimol/B1: 2.76958	Sterimol/B2: 3.13544	Sterimol/B3: 5.35465
Sterimol/B4: 5.94041	Sterimol/L: 16.81

Surface and Volume Properties
Accessible surface: 580.607	Positive charged surface: 350.631	Negative charged surface: 229.976	Volume: 301.5
Hydrophobic surface: 530.082	Hydrophilic surface: 50.525

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

MMs00805119
CHEMBRIDGE-ZINC04865911