MMsINC Database Search


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MMsINC code: MMs03720331

Type: Neutral
Formula: C₁₆H₂₄N₂O₂

SMILES:

OC(=O)C1CCCN(C1)C(CC)c1ncc(cc1)CC

InChI:

InChI=1/C16H24N2O2/c1-3-12-7-8-14(17-10-12)15(4-2)18-9-5-6-13(11-18)16(19)20/h7-8,10,13,15H,3-6,9,11H2,1-2H3,(H,19,20)/t13-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.07 kcal/mol

Physical Properties
Molecular Weight: 276.38 g/mol	logS: -1.66048	SlogP: 2.98717	Reactive groups: 0

Topological Properties
Globularity: 0.174148	Sterimol/B1: 3.35136	Sterimol/B2: 4.62237	Sterimol/B3: 4.8963
Sterimol/B4: 6.84202	Sterimol/L: 13.437

Surface and Volume Properties
Accessible surface: 529.457	Positive charged surface: 381.471	Negative charged surface: 147.986	Volume: 283.625
Hydrophobic surface: 391.673	Hydrophilic surface: 137.784

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.