MMsINC Database Search


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MMsINC code: MMs02809962

Type: Neutral
Formula: C₁₆H₂₈N₂O

SMILES:

O=C(NC1CCCCC1)NC(C)C1C2CC(C1)CC2

InChI:

InChI=1/C16H28N2O/c1-11(15-10-12-7-8-13(15)9-12)17-16(19)18-14-5-3-2-4-6-14/h11-15H,2-10H2,1H3,(H2,17,18,19)/t11-,12+,13-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.9546 kcal/mol

Physical Properties
Molecular Weight: 264.413 g/mol	logS: -3.99023	SlogP: 3.443	Reactive groups: 1

Topological Properties
Globularity: 0.0690532	Sterimol/B1: 2.05636	Sterimol/B2: 2.71748	Sterimol/B3: 4.10215
Sterimol/B4: 6.68021	Sterimol/L: 16.1173

Surface and Volume Properties
Accessible surface: 530.548	Positive charged surface: 413.157	Negative charged surface: 117.391	Volume: 287.25
Hydrophobic surface: 462.171	Hydrophilic surface: 68.377

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.