MMsINC Database Search


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MMsINC code: MMs02107325

Type: Neutral
Formula: C₁₉H₁₇ClN₂O

SMILES:

Clc1ccc(cc1)CO\N=C/1\CCCc2c\1[nH]c1c2cccc1

InChI:

InChI=1/C19H17ClN2O/c20-14-10-8-13(9-11-14)12-23-22-18-7-3-5-16-15-4-1-2-6-17(15)21-19(16)18/h1-2,4,6,8-11,21H,3,5,7,12H2/b22-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.0715 kcal/mol

Physical Properties
Molecular Weight: 324.811 g/mol	logS: -5.12991	SlogP: 5.34487	Reactive groups: 0

Topological Properties
Globularity: 0.0398232	Sterimol/B1: 3.62385	Sterimol/B2: 3.67107	Sterimol/B3: 4.35483
Sterimol/B4: 5.4138	Sterimol/L: 19.415

Surface and Volume Properties
Accessible surface: 599.041	Positive charged surface: 336.816	Negative charged surface: 256.382	Volume: 308.75
Hydrophobic surface: 543.569	Hydrophilic surface: 55.472

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.