MMsINC Database Search


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MMsINC code: MMs00999093

Type: Neutral
Formula: C₁₉H₂₄N₂O

SMILES:

O=C(NCCC=1CCCCC=1)c1cc2c([nH]c(C)c2C)cc1

InChI:

InChI=1/C19H24N2O/c1-13-14(2)21-18-9-8-16(12-17(13)18)19(22)20-11-10-15-6-4-3-5-7-15/h6,8-9,12,21H,3-5,7,10-11H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.0483 kcal/mol

Physical Properties
Molecular Weight: 296.414 g/mol	logS: -4.26212	SlogP: 4.40504	Reactive groups: 0

Topological Properties
Globularity: 0.0285325	Sterimol/B1: 2.07303	Sterimol/B2: 3.39837	Sterimol/B3: 3.55203
Sterimol/B4: 6.82588	Sterimol/L: 19.3898

Surface and Volume Properties
Accessible surface: 593.812	Positive charged surface: 398.422	Negative charged surface: 189.585	Volume: 314.875
Hydrophobic surface: 508.328	Hydrophilic surface: 85.484

Pharmacophoric Properties
Hydrogen bond donors: 2	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.