MMsINC Database Search


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MMsINC code: MMs00596275

Type: Neutral
Formula: C₁₉H₂₀N₂

SMILES:

n1c2c(ccc1-c1ccc(N(CC)CC)cc1)cccc2

InChI:

InChI=1/C19H20N2/c1-3-21(4-2)17-12-9-16(10-13-17)19-14-11-15-7-5-6-8-18(15)20-19/h5-14H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.2122 kcal/mol

Physical Properties
Molecular Weight: 276.383 g/mol	logS: -4.95043	SlogP: 4.748	Reactive groups: 0

Topological Properties
Globularity: 0.0272283	Sterimol/B1: 2.15809	Sterimol/B2: 2.49785	Sterimol/B3: 4.23357
Sterimol/B4: 6.3943	Sterimol/L: 16.3099

Surface and Volume Properties
Accessible surface: 538.079	Positive charged surface: 321.617	Negative charged surface: 206.105	Volume: 295.875
Hydrophobic surface: 460.169	Hydrophilic surface: 77.91

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.