MMsINC Database Search


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MMsINC code: MMs03449553

Type: Neutral
Formula: C₁₇H₁₆N₂O

SMILES:

O(c1cc(C)c(cc1)C)c1c2ncccc2c(N)cc1

InChI:

InChI=1/C17H16N2O/c1-11-5-6-13(10-12(11)2)20-16-8-7-15(18)14-4-3-9-19-17(14)16/h3-10H,18H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.742 kcal/mol

Physical Properties
Molecular Weight: 264.328 g/mol	logS: -4.42485	SlogP: 4.22614	Reactive groups: 0

Topological Properties
Globularity: 0.0828696	Sterimol/B1: 3.13752	Sterimol/B2: 4.67793	Sterimol/B3: 4.6885
Sterimol/B4: 4.84157	Sterimol/L: 14.9035

Surface and Volume Properties
Accessible surface: 499.971	Positive charged surface: 319.193	Negative charged surface: 175.941	Volume: 265.5
Hydrophobic surface: 428.392	Hydrophilic surface: 71.579

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.