MMsINC Database Search


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MMsINC code: MMs02171593

Type: Neutral
Formula: C₁₆H₂₄N₂O₂

SMILES:

OC(=O)CCCCN1CCN(CC1)c1ccc(cc1)C

InChI:

InChI=1/C16H24N2O2/c1-14-5-7-15(8-6-14)18-12-10-17(11-13-18)9-3-2-4-16(19)20/h5-8H,2-4,9-13H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.528 kcal/mol

Physical Properties
Molecular Weight: 276.38 g/mol	logS: -2.11424	SlogP: 2.37192	Reactive groups: 0

Topological Properties
Globularity: 0.0326884	Sterimol/B1: 2.61297	Sterimol/B2: 3.03837	Sterimol/B3: 3.81646
Sterimol/B4: 4.94756	Sterimol/L: 19.5769

Surface and Volume Properties
Accessible surface: 559.245	Positive charged surface: 406.138	Negative charged surface: 153.106	Volume: 290.5
Hydrophobic surface: 445.426	Hydrophilic surface: 113.819

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.