MMsINC Database Search


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MMsINC code: MMs03237249

Type: Neutral
Formula: C₁₉H₂₂N₂

SMILES:

N(=C/1\c2c(N(CC\1CCC)C)cccc2)/c1ccccc1

InChI:

InChI=1/C19H22N2/c1-3-9-15-14-21(2)18-13-8-7-12-17(18)19(15)20-16-10-5-4-6-11-16/h4-8,10-13,15H,3,9,14H2,1-2H3/b20-19+/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.12 kcal/mol

Physical Properties
Molecular Weight: 278.399 g/mol	logS: -4.7988	SlogP: 4.6735	Reactive groups: 0

Topological Properties
Globularity: 0.219924	Sterimol/B1: 2.18389	Sterimol/B2: 2.4725	Sterimol/B3: 5.77279
Sterimol/B4: 8.84356	Sterimol/L: 14.0101

Surface and Volume Properties
Accessible surface: 526.269	Positive charged surface: 358.914	Negative charged surface: 167.356	Volume: 299.75
Hydrophobic surface: 492.049	Hydrophilic surface: 34.22

Pharmacophoric Properties
Hydrogen bond donors: 0	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.