MMsINC Database Search


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MMsINC code: MMs00407344

Type: Neutral
Formula: C₁₈H₁₇ClN₂O

SMILES:

Clc1cccc(-c2oc(cc2)CNCc2ncccc2)c1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2728 kcal/mol

Physical Properties
Molecular Weight: 312.8 g/mol	logS: -4.82957	SlogP: 5.12602	Reactive groups: 0

Topological Properties
Globularity: 0.109365	Sterimol/B1: 2.80494	Sterimol/B2: 3.02741	Sterimol/B3: 5.85292
Sterimol/B4: 5.90838	Sterimol/L: 16.8409

Surface and Volume Properties
Accessible surface: 584.317	Positive charged surface: 343.593	Negative charged surface: 240.724	Volume: 303.25
Hydrophobic surface: 537.936	Hydrophilic surface: 46.381

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

MMs00407345
ASINEX-ZINC04942926