MMsINC Database Search


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MMsINC code: MMs02675066

Type: Neutral
Formula: C₁₅H₂₄N₂O

SMILES:

O=C(Nc1cc(ccc1)CC)N(CCC)CCC

InChI:

InChI=1/C15H24N2O/c1-4-10-17(11-5-2)15(18)16-14-9-7-8-13(6-3)12-14/h7-9,12H,4-6,10-11H2,1-3H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.1105 kcal/mol

Physical Properties
Molecular Weight: 248.37 g/mol	logS: -3.3693	SlogP: 3.90287	Reactive groups: 0

Topological Properties
Globularity: 0.115925	Sterimol/B1: 2.20682	Sterimol/B2: 3.81572	Sterimol/B3: 4.47335
Sterimol/B4: 8.57107	Sterimol/L: 14.7215

Surface and Volume Properties
Accessible surface: 543.791	Positive charged surface: 381.051	Negative charged surface: 162.74	Volume: 274.875
Hydrophobic surface: 452.154	Hydrophilic surface: 91.637

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.