MMsINC Database Search


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MMsINC code: MMs00889695

Type: Neutral
Formula: C₁₇H₂₄N₂O

SMILES:

O=C(NC(CC)C)CCCc1c2c(n(c1)C)cccc2

InChI:

InChI=1/C17H24N2O/c1-4-13(2)18-17(20)11-7-8-14-12-19(3)16-10-6-5-9-15(14)16/h5-6,9-10,12-13H,4,7-8,11H2,1-3H3,(H,18,20)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.5025 kcal/mol

Physical Properties
Molecular Weight: 272.392 g/mol	logS: -2.71627	SlogP: 3.77487	Reactive groups: 0

Topological Properties
Globularity: 0.0522588	Sterimol/B1: 3.45896	Sterimol/B2: 3.49823	Sterimol/B3: 3.55811
Sterimol/B4: 6.38243	Sterimol/L: 16.1796

Surface and Volume Properties
Accessible surface: 575.487	Positive charged surface: 404.645	Negative charged surface: 166.282	Volume: 297.375
Hydrophobic surface: 485.242	Hydrophilic surface: 90.245

Pharmacophoric Properties
Hydrogen bond donors: 1	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.