MMsINC Database Search


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MMsINC code: MMs00267426

Type: Neutral
Formula: C₁₄H₂₀N₂O

SMILES:

OCCCc1nc2c(n1CCCC)cccc2

InChI:

InChI=1/C14H20N2O/c1-2-3-10-16-13-8-5-4-7-12(13)15-14(16)9-6-11-17/h4-5,7-8,17H,2-3,6,9-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.8652 kcal/mol

Physical Properties
Molecular Weight: 232.327 g/mol	logS: -2.60887	SlogP: 3.02767	Reactive groups: 0

Topological Properties
Globularity: 0.100608	Sterimol/B1: 2.21874	Sterimol/B2: 2.32137	Sterimol/B3: 4.10663
Sterimol/B4: 8.35847	Sterimol/L: 13.4815

Surface and Volume Properties
Accessible surface: 490.13	Positive charged surface: 343.574	Negative charged surface: 146.556	Volume: 249.75
Hydrophobic surface: 389.855	Hydrophilic surface: 100.275

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.