MMsINC Database Search


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MMsINC code: MMs03462960

Type: Neutral
Formula: C₁₉H₂₀N₂

SMILES:

n1c2c(cccc2)c(NCC(C)C)cc1-c1ccccc1

InChI:

InChI=1/C19H20N2/c1-14(2)13-20-19-12-18(15-8-4-3-5-9-15)21-17-11-7-6-10-16(17)19/h3-12,14H,13H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7727 kcal/mol

Physical Properties
Molecular Weight: 276.383 g/mol	logS: -4.89581	SlogP: 4.9697	Reactive groups: 0

Topological Properties
Globularity: 0.0284038	Sterimol/B1: 2.34376	Sterimol/B2: 3.82765	Sterimol/B3: 4.88792
Sterimol/B4: 8.02004	Sterimol/L: 14.679

Surface and Volume Properties
Accessible surface: 552.242	Positive charged surface: 323.888	Negative charged surface: 216.119	Volume: 295.875
Hydrophobic surface: 483.71	Hydrophilic surface: 68.532

Pharmacophoric Properties
Hydrogen bond donors: 1	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.