MMsINC Database Search


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MMsINC code: MMs02474369

Type: Neutral
Formula: C₁₉H₂₀N₂O

SMILES:

O=C1Nc2c(C3Nc4c(cccc4)C(CC13C)C)cccc2

InChI:

InChI=1/C19H20N2O/c1-12-11-19(2)17(20-15-9-5-3-7-13(12)15)14-8-4-6-10-16(14)21-18(19)22/h3-10,12,17,20H,11H2,1-2H3,(H,21,22)/t12-,17-,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.217 kcal/mol

Physical Properties
Molecular Weight: 292.382 g/mol	logS: -4.15928	SlogP: 4.4009	Reactive groups: 0

Topological Properties
Globularity: 0.290889	Sterimol/B1: 3.71884	Sterimol/B2: 3.77915	Sterimol/B3: 5.0508
Sterimol/B4: 6.36744	Sterimol/L: 11.8621

Surface and Volume Properties
Accessible surface: 476.74	Positive charged surface: 299.808	Negative charged surface: 176.932	Volume: 289.375
Hydrophobic surface: 372.822	Hydrophilic surface: 103.918

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.