MMsINC Database Search


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MMsINC code: MMs00840087

Type: Neutral
Formula: C₁₇H₁₈ClN

SMILES:

Clc1ccc(cc1)C(Nc1ccccc1C)CC=C

InChI:

InChI=1/C17H18ClN/c1-3-6-17(14-9-11-15(18)12-10-14)19-16-8-5-4-7-13(16)2/h3-5,7-12,17,19H,1,6H2,2H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9251 kcal/mol

Physical Properties
Molecular Weight: 271.791 g/mol	logS: -4.5356	SlogP: 5.47322	Reactive groups: 0

Topological Properties
Globularity: 0.325174	Sterimol/B1: 2.48785	Sterimol/B2: 5.10122	Sterimol/B3: 5.84242
Sterimol/B4: 6.15572	Sterimol/L: 12.7449

Surface and Volume Properties
Accessible surface: 517.109	Positive charged surface: 266.397	Negative charged surface: 250.712	Volume: 281.5
Hydrophobic surface: 474.302	Hydrophilic surface: 42.807

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.