MMsINC Database Search


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MMsINC code: MMs03766910

Type: Neutral
Formula: C₁₄H₁₇ClN₂

SMILES:

Clc1cc2[nH]c(nc2cc1)CC1CCCCC1

InChI:

InChI=1/C14H17ClN2/c15-11-6-7-12-13(9-11)17-14(16-12)8-10-4-2-1-3-5-10/h6-7,9-10H,1-5,8H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.9319 kcal/mol

Physical Properties
Molecular Weight: 248.757 g/mol	logS: -5.20699	SlogP: 4.33907	Reactive groups: 0

Topological Properties
Globularity: 0.0523059	Sterimol/B1: 2.8005	Sterimol/B2: 3.21001	Sterimol/B3: 3.31794
Sterimol/B4: 5.32172	Sterimol/L: 15.2994

Surface and Volume Properties
Accessible surface: 475.774	Positive charged surface: 305.202	Negative charged surface: 170.572	Volume: 243.375
Hydrophobic surface: 440.303	Hydrophilic surface: 35.471

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.