MMsINC Database Search


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MMsINC code: MMs00458413

Type: Neutral
Formula: C₁₉H₂₀N₂

SMILES:

n1ccc2c(cccc2)c1Nc1ccc(cc1)CCCC

InChI:

InChI=1/C19H20N2/c1-2-3-6-15-9-11-17(12-10-15)21-19-18-8-5-4-7-16(18)13-14-20-19/h4-5,7-14H,2-3,6H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2095 kcal/mol

Physical Properties
Molecular Weight: 276.383 g/mol	logS: -5.95578	SlogP: 5.32097	Reactive groups: 0

Topological Properties
Globularity: 0.0347604	Sterimol/B1: 2.45482	Sterimol/B2: 3.96738	Sterimol/B3: 4.6239
Sterimol/B4: 5.22623	Sterimol/L: 18.6003

Surface and Volume Properties
Accessible surface: 559.31	Positive charged surface: 361.013	Negative charged surface: 188.874	Volume: 296.125
Hydrophobic surface: 514.851	Hydrophilic surface: 44.459

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.