MMsINC Database Search


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MMsINC code: MMs02671517

Type: Neutral
Formula: C₁₅H₂₂N₂O

SMILES:

O=C(NC1CCCCC1)Nc1cc(C)c(cc1)C

InChI:

InChI=1/C15H22N2O/c1-11-8-9-14(10-12(11)2)17-15(18)16-13-6-4-3-5-7-13/h8-10,13H,3-7H2,1-2H3,(H2,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.8804 kcal/mol

Physical Properties
Molecular Weight: 246.354 g/mol	logS: -3.84717	SlogP: 3.75764	Reactive groups: 0

Topological Properties
Globularity: 0.0556455	Sterimol/B1: 2.72813	Sterimol/B2: 3.8595	Sterimol/B3: 3.90174
Sterimol/B4: 5.15951	Sterimol/L: 15.865

Surface and Volume Properties
Accessible surface: 511.535	Positive charged surface: 364.428	Negative charged surface: 147.107	Volume: 263.125
Hydrophobic surface: 453.098	Hydrophilic surface: 58.437

Pharmacophoric Properties
Hydrogen bond donors: 2	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.