MMsINC Database Search


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MMsINC code: MMs03911949

Type: Neutral
Formula: C₁₆H₁₈N₂O

SMILES:

O=C(N)c1c2c(nc3c1cccc3C)C(CCC2)C

InChI:

InChI=1/C16H18N2O/c1-9-5-3-7-11-13(16(17)19)12-8-4-6-10(2)15(12)18-14(9)11/h3,5,7,10H,4,6,8H2,1-2H3,(H2,17,19)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.8603 kcal/mol

Physical Properties
Molecular Weight: 254.333 g/mol	logS: -3.67659	SlogP: 3.08189	Reactive groups: 0

Topological Properties
Globularity: 0.0732439	Sterimol/B1: 2.2844	Sterimol/B2: 2.66535	Sterimol/B3: 3.65344
Sterimol/B4: 8.7485	Sterimol/L: 12.1641

Surface and Volume Properties
Accessible surface: 469.35	Positive charged surface: 310.363	Negative charged surface: 154.362	Volume: 256
Hydrophobic surface: 352.279	Hydrophilic surface: 117.071

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.