MMsINC Database Search


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MMsINC code: MMs02368960

Type: Neutral
Formula: C₁₈H₁₆N₂O₂

SMILES:

O(C(=O)C(C#N)C1c2c(Nc3c1cccc3)cccc2)CC

InChI:

InChI=1/C18H16N2O2/c1-2-22-18(21)14(11-19)17-12-7-3-5-9-15(12)20-16-10-6-4-8-13(16)17/h3-10,14,17,20H,2H2,1H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2606 kcal/mol

Physical Properties
Molecular Weight: 292.338 g/mol	logS: -3.90642	SlogP: 3.57838	Reactive groups: 0

Topological Properties
Globularity: 0.362845	Sterimol/B1: 2.29378	Sterimol/B2: 3.60875	Sterimol/B3: 5.76468
Sterimol/B4: 8.27829	Sterimol/L: 12.5965

Surface and Volume Properties
Accessible surface: 515.506	Positive charged surface: 315.746	Negative charged surface: 199.76	Volume: 282.75
Hydrophobic surface: 406.388	Hydrophilic surface: 109.118

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

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Ions/Tautomers related molecules: no related molecules available.