MMsINC Database Search


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MMsINC code: MMs03486012

Type: Neutral
Formula: C₁₅H₂₈N₂O

SMILES:

O=C(NC1CCCCC1)CN1CC(CC(C1)C)C

InChI:

InChI=1/C15H28N2O/c1-12-8-13(2)10-17(9-12)11-15(18)16-14-6-4-3-5-7-14/h12-14H,3-11H2,1-2H3,(H,16,18)/t12-,13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.2965 kcal/mol

Physical Properties
Molecular Weight: 252.402 g/mol	logS: -2.28983	SlogP: 2.4132	Reactive groups: 0

Topological Properties
Globularity: 0.0430605	Sterimol/B1: 2.01902	Sterimol/B2: 3.092	Sterimol/B3: 3.25496
Sterimol/B4: 6.97534	Sterimol/L: 16.0115

Surface and Volume Properties
Accessible surface: 528.62	Positive charged surface: 429.75	Negative charged surface: 98.8703	Volume: 277.875
Hydrophobic surface: 448.139	Hydrophilic surface: 80.481

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs03486013
PUBCHEM-ZINC06007721