MMsINC Database Search


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MMsINC code: MMs02819540

Type: Neutral
Formula: C₁₈H₁₈N₂O

SMILES:

OC(c1ccccc1)c1n(Cc2ccccc2)c(nc1)C

InChI:

InChI=1/C18H18N2O/c1-14-19-12-17(18(21)16-10-6-3-7-11-16)20(14)13-15-8-4-2-5-9-15/h2-12,18,21H,13H2,1H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7857 kcal/mol

Physical Properties
Molecular Weight: 278.355 g/mol	logS: -3.33514	SlogP: 3.68342	Reactive groups: 0

Topological Properties
Globularity: 0.169875	Sterimol/B1: 2.5394	Sterimol/B2: 3.51022	Sterimol/B3: 4.81644
Sterimol/B4: 7.99678	Sterimol/L: 14.3329

Surface and Volume Properties
Accessible surface: 510.872	Positive charged surface: 290.62	Negative charged surface: 220.253	Volume: 286.375
Hydrophobic surface: 446.783	Hydrophilic surface: 64.089

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.