MMsINC Database Search


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MMsINC code: MMs02691470

Type: Neutral
Formula: C₁₉H₁₆ClN

SMILES:

Clc1ccc(cc1)-c1c2CCCCc2nc2c1cccc2

InChI:

InChI=1/C19H16ClN/c20-14-11-9-13(10-12-14)19-15-5-1-3-7-17(15)21-18-8-4-2-6-16(18)19/h1,3,5,7,9-12H,2,4,6,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.216 kcal/mol

Physical Properties
Molecular Weight: 293.797 g/mol	logS: -6.2229	SlogP: 5.43394	Reactive groups: 0

Topological Properties
Globularity: 0.109552	Sterimol/B1: 3.23409	Sterimol/B2: 3.33258	Sterimol/B3: 3.53675
Sterimol/B4: 8.93471	Sterimol/L: 13.2003

Surface and Volume Properties
Accessible surface: 516.705	Positive charged surface: 284.049	Negative charged surface: 226.838	Volume: 287.375
Hydrophobic surface: 500.225	Hydrophilic surface: 16.48

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.