MMsINC Database Search


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MMsINC code: MMs03026635

Type: Neutral
Formula: C₁₉H₂₂N₂

SMILES:

N=1c2c(CCC(c3ccccc3)C=1NCCC)cccc2

InChI:

InChI=1/C19H22N2/c1-2-14-20-19-17(15-8-4-3-5-9-15)13-12-16-10-6-7-11-18(16)21-19/h3-11,17H,2,12-14H2,1H3,(H,20,21)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6901 kcal/mol

Physical Properties
Molecular Weight: 278.399 g/mol	logS: -4.30029	SlogP: 4.44617	Reactive groups: 0

Topological Properties
Globularity: 0.094716	Sterimol/B1: 1.969	Sterimol/B2: 3.52421	Sterimol/B3: 4.08612
Sterimol/B4: 9.22564	Sterimol/L: 14.2542

Surface and Volume Properties
Accessible surface: 547.177	Positive charged surface: 360.842	Negative charged surface: 186.334	Volume: 298.25
Hydrophobic surface: 514.06	Hydrophilic surface: 33.117

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.