MMsINC Database Search


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MMsINC code: MMs02920043

Type: Neutral
Formula: C₁₄H₂₂N₂O

SMILES:

O=C(N(CCCC)CCCC)c1cccnc1

InChI:

InChI=1/C14H22N2O/c1-3-5-10-16(11-6-4-2)14(17)13-8-7-9-15-12-13/h7-9,12H,3-6,10-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6954 kcal/mol

Physical Properties
Molecular Weight: 234.343 g/mol	logS: -2.25528	SlogP: 3.124	Reactive groups: 0

Topological Properties
Globularity: 0.0727467	Sterimol/B1: 2.46829	Sterimol/B2: 3.95427	Sterimol/B3: 5.46292
Sterimol/B4: 5.85044	Sterimol/L: 13.9678

Surface and Volume Properties
Accessible surface: 494.954	Positive charged surface: 369.736	Negative charged surface: 125.218	Volume: 257.5
Hydrophobic surface: 404.038	Hydrophilic surface: 90.916

Pharmacophoric Properties
Hydrogen bond donors: 0	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.