MMsINC Database Search


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MMsINC code: MMs00098433

Type: Neutral
Formula: C₁₉H₂₀N₂

SMILES:

n12c(-c3n(cc(-c4ccccc4)c3CC)CC1)ccc2C

InChI:

InChI=1/C19H20N2/c1-3-16-17(15-7-5-4-6-8-15)13-20-11-12-21-14(2)9-10-18(21)19(16)20/h4-10,13H,3,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.9043 kcal/mol

Physical Properties
Molecular Weight: 276.383 g/mol	logS: -3.98762	SlogP: 5.04079	Reactive groups: 0

Topological Properties
Globularity: 0.0651803	Sterimol/B1: 2.05875	Sterimol/B2: 2.54079	Sterimol/B3: 4.67066
Sterimol/B4: 7.20541	Sterimol/L: 16.034

Surface and Volume Properties
Accessible surface: 524.81	Positive charged surface: 340.04	Negative charged surface: 184.77	Volume: 294.625
Hydrophobic surface: 482.73	Hydrophilic surface: 42.08

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.