MMsINC Database Search


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MMsINC code: MMs02472659

Type: Neutral
Formula: C₁₈H₁₄ClN

SMILES:

Clc1ccc(cc1)\C=C/c1nc2c(cc(cc2)C)cc1

InChI:

InChI=1/C18H14ClN/c1-13-2-11-18-15(12-13)6-10-17(20-18)9-5-14-3-7-16(19)8-4-14/h2-12H,1H3/b9-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7436 kcal/mol

Physical Properties
Molecular Weight: 279.77 g/mol	logS: -5.58183	SlogP: 5.36702	Reactive groups: 0

Topological Properties
Globularity: 0.121357	Sterimol/B1: 3.45484	Sterimol/B2: 3.8194	Sterimol/B3: 5.10275
Sterimol/B4: 6.01713	Sterimol/L: 12.8704

Surface and Volume Properties
Accessible surface: 500.586	Positive charged surface: 252.711	Negative charged surface: 245.006	Volume: 276
Hydrophobic surface: 488.88	Hydrophilic surface: 11.706

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.