MMsINC Database Search


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MMsINC code: MMs02887058

Type: Neutral
Formula: C₁₅H₁₄N₂O₂

SMILES:

O(C(=O)c1ncc2[nH]c3c(c2c1)cccc3)CCC

InChI:

InChI=1/C15H14N2O2/c1-2-7-19-15(18)13-8-11-10-5-3-4-6-12(10)17-14(11)9-16-13/h3-6,8-9,17H,2,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.4971 kcal/mol

Physical Properties
Molecular Weight: 254.289 g/mol	logS: -3.32695	SlogP: 3.2829	Reactive groups: 0

Topological Properties
Globularity: 0.00732612	Sterimol/B1: 2.37466	Sterimol/B2: 2.37591	Sterimol/B3: 3.88663
Sterimol/B4: 4.99339	Sterimol/L: 17.6285

Surface and Volume Properties
Accessible surface: 507.149	Positive charged surface: 316.914	Negative charged surface: 177.765	Volume: 246
Hydrophobic surface: 402.207	Hydrophilic surface: 104.942

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.