MMsINC Database Search


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MMsINC code: MMs02708074

Type: Neutral
Formula: C₁₇H₁₉ClN₂

SMILES:

Clc1ccc(cc1)\C=N\c1ccc(N(CC)CC)cc1

InChI:

InChI=1/C17H19ClN2/c1-3-20(4-2)17-11-9-16(10-12-17)19-13-14-5-7-15(18)8-6-14/h5-13H,3-4H2,1-2H3/b19-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4427 kcal/mol

Physical Properties
Molecular Weight: 286.806 g/mol	logS: -4.62574	SlogP: 4.9368	Reactive groups: 0

Topological Properties
Globularity: 0.0515055	Sterimol/B1: 2.17184	Sterimol/B2: 2.45573	Sterimol/B3: 4.50639
Sterimol/B4: 6.18281	Sterimol/L: 17.5569

Surface and Volume Properties
Accessible surface: 552.203	Positive charged surface: 318.787	Negative charged surface: 233.416	Volume: 291.25
Hydrophobic surface: 477.991	Hydrophilic surface: 74.212

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.