MMsINC Database Search


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MMsINC code: MMs00855504

Type: Neutral
Formula: C₁₉H₂₂N₂

SMILES:

n1c2cc(C)c(cc2n(c1)Cc1c(cc(cc1C)C)C)C

InChI:

InChI=1/C19H22N2/c1-12-6-15(4)17(16(5)7-12)10-21-11-20-18-8-13(2)14(3)9-19(18)21/h6-9,11H,10H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3215 kcal/mol

Physical Properties
Molecular Weight: 278.399 g/mol	logS: -5.83609	SlogP: 4.8931	Reactive groups: 0

Topological Properties
Globularity: 0.104928	Sterimol/B1: 3.64875	Sterimol/B2: 4.47696	Sterimol/B3: 4.64686
Sterimol/B4: 4.9867	Sterimol/L: 16.0177

Surface and Volume Properties
Accessible surface: 540.644	Positive charged surface: 341.294	Negative charged surface: 199.35	Volume: 302.25
Hydrophobic surface: 507.152	Hydrophilic surface: 33.492

Pharmacophoric Properties
Hydrogen bond donors: 0	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.