MMsINC Database Search


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MMsINC code: MMs03706466

Type: Neutral
Formula: C₁₅H₂₄N₂O

SMILES:

O=C(NC(CC)c1ccccc1)NCCCCC

InChI:

InChI=1/C15H24N2O/c1-3-5-9-12-16-15(18)17-14(4-2)13-10-7-6-8-11-13/h6-8,10-11,14H,3-5,9,12H2,1-2H3,(H2,16,17,18)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.67767 kcal/mol

Physical Properties
Molecular Weight: 248.37 g/mol	logS: -3.46063	SlogP: 3.7226	Reactive groups: 1

Topological Properties
Globularity: 0.0471959	Sterimol/B1: 3.26691	Sterimol/B2: 3.43915	Sterimol/B3: 3.84681
Sterimol/B4: 5.63909	Sterimol/L: 17.6598

Surface and Volume Properties
Accessible surface: 540.129	Positive charged surface: 382.965	Negative charged surface: 157.164	Volume: 274.25
Hydrophobic surface: 450.44	Hydrophilic surface: 89.689

Pharmacophoric Properties
Hydrogen bond donors: 2	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.