MMsINC Database Search


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MMsINC code: MMs02658513

Type: Neutral
Formula: C₁₆H₁₄N₂O

SMILES:

O=C(N(C)c1ccccc1)c1[nH]c2c(c1)cccc2

InChI:

InChI=1/C16H14N2O/c1-18(13-8-3-2-4-9-13)16(19)15-11-12-7-5-6-10-14(12)17-15/h2-11,17H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.694 kcal/mol

Physical Properties
Molecular Weight: 250.301 g/mol	logS: -3.6917	SlogP: 3.4445	Reactive groups: 0

Topological Properties
Globularity: 0.00698992	Sterimol/B1: 2.12603	Sterimol/B2: 2.25201	Sterimol/B3: 2.55755
Sterimol/B4: 5.68928	Sterimol/L: 16.0304

Surface and Volume Properties
Accessible surface: 468.794	Positive charged surface: 258.987	Negative charged surface: 204.271	Volume: 247
Hydrophobic surface: 433.946	Hydrophilic surface: 34.848

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

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Ions/Tautomers related molecules: no related molecules available.