MMsINC Database Search


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MMsINC code: MMs00352358

Type: Neutral
Formula: C₁₇H₂₄N₂O

SMILES:

O=C(N(CCCC)C)CCCc1c2c([nH]c1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.8665 kcal/mol

Physical Properties
Molecular Weight: 272.392 g/mol	logS: -2.90428	SlogP: 3.74907	Reactive groups: 0

Topological Properties
Globularity: 0.05987	Sterimol/B1: 2.29565	Sterimol/B2: 3.15458	Sterimol/B3: 3.57437
Sterimol/B4: 7.16524	Sterimol/L: 16.7626

Surface and Volume Properties
Accessible surface: 569.38	Positive charged surface: 409.17	Negative charged surface: 155.219	Volume: 297.875
Hydrophobic surface: 473.971	Hydrophilic surface: 95.409

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.