MMsINC Database Search


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MMsINC code: MMs02238227

Type: Neutral
Formula: C₁₉H₁₈N₂O

SMILES:

OC1c2c(nc3c(cccc3)c2N)-c2c(cccc2)C1(C)C

InChI:

InChI=1/C19H18N2O/c1-19(2)13-9-5-3-7-11(13)17-15(18(19)22)16(20)12-8-4-6-10-14(12)21-17/h3-10,18,22H,1-2H3,(H2,20,21)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.021 kcal/mol

Physical Properties
Molecular Weight: 290.366 g/mol	logS: -4.44791	SlogP: 3.9041	Reactive groups: 0

Topological Properties
Globularity: 0.0827465	Sterimol/B1: 2.64947	Sterimol/B2: 3.63943	Sterimol/B3: 3.97889
Sterimol/B4: 7.50709	Sterimol/L: 13.8462

Surface and Volume Properties
Accessible surface: 499.196	Positive charged surface: 295.876	Negative charged surface: 195.326	Volume: 285.625
Hydrophobic surface: 375.752	Hydrophilic surface: 123.444

Pharmacophoric Properties
Hydrogen bond donors: 2	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.