MMsINC Database Search


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MMsINC code: MMs02848439

Type: Neutral
Formula: C₁₆H₁₆N₂O

SMILES:

O=C(NC)C1c2c(CCc3ncccc13)cccc2

InChI:

InChI=1/C16H16N2O/c1-17-16(19)15-12-6-3-2-5-11(12)8-9-14-13(15)7-4-10-18-14/h2-7,10,15H,8-9H2,1H3,(H,17,19)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.0262 kcal/mol

Physical Properties
Molecular Weight: 252.317 g/mol	logS: -2.34862	SlogP: 2.05804	Reactive groups: 0

Topological Properties
Globularity: 0.0988509	Sterimol/B1: 2.39234	Sterimol/B2: 2.50489	Sterimol/B3: 3.81337
Sterimol/B4: 9.12354	Sterimol/L: 12.7473

Surface and Volume Properties
Accessible surface: 465.37	Positive charged surface: 320.851	Negative charged surface: 144.519	Volume: 251.25
Hydrophobic surface: 420.366	Hydrophilic surface: 45.004

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.