MMsINC Database Search


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MMsINC code: MMs00584712

Type: Neutral
Formula: C₁₆H₁₇ClN₂

SMILES:

Clc1cccc(\N=C\c2ccc(N(C)C)cc2)c1C

InChI:

InChI=1/C16H17ClN2/c1-12-15(17)5-4-6-16(12)18-11-13-7-9-14(10-8-13)19(2)3/h4-11H,1-3H3/b18-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6242 kcal/mol

Physical Properties
Molecular Weight: 272.779 g/mol	logS: -4.13179	SlogP: 4.46502	Reactive groups: 0

Topological Properties
Globularity: 0.0342924	Sterimol/B1: 2.25293	Sterimol/B2: 2.55518	Sterimol/B3: 3.99634
Sterimol/B4: 6.16263	Sterimol/L: 16.527

Surface and Volume Properties
Accessible surface: 525.993	Positive charged surface: 330.081	Negative charged surface: 195.911	Volume: 274
Hydrophobic surface: 514.038	Hydrophilic surface: 11.955

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.