MMsINC Database Search


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MMsINC code: MMs01741819

Type: Neutral
Formula: C₁₈H₁₈N₂O₂

SMILES:

O(C(=O)/C(=C\c1c2c([nH]c1)cccc2)/C#N)C1CCCCC1

InChI:

InChI=1/C18H18N2O2/c19-11-13(18(21)22-15-6-2-1-3-7-15)10-14-12-20-17-9-5-4-8-16(14)17/h4-5,8-10,12,15,20H,1-3,6-7H2/b13-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0171 kcal/mol

Physical Properties
Molecular Weight: 294.354 g/mol	logS: -4.42043	SlogP: 3.95078	Reactive groups: 0

Topological Properties
Globularity: 0.0975133	Sterimol/B1: 2.49054	Sterimol/B2: 3.86793	Sterimol/B3: 4.99037
Sterimol/B4: 7.11876	Sterimol/L: 15.0013

Surface and Volume Properties
Accessible surface: 556.816	Positive charged surface: 353.629	Negative charged surface: 198.384	Volume: 291.375
Hydrophobic surface: 427.851	Hydrophilic surface: 128.965

Pharmacophoric Properties
Hydrogen bond donors: 1	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.