MMsINC Database Search


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MMsINC code: MMs00630782

Type: Neutral
Formula: C₁₇H₂₅NO

SMILES:

O=C(NC1CCCCCCC1)c1cc(ccc1C)C

InChI:

InChI=1/C17H25NO/c1-13-10-11-14(2)16(12-13)17(19)18-15-8-6-4-3-5-7-9-15/h10-12,15H,3-9H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.727 kcal/mol

Physical Properties
Molecular Weight: 259.393 g/mol	logS: -4.98043	SlogP: 4.14614	Reactive groups: 0

Topological Properties
Globularity: 0.0913378	Sterimol/B1: 2.09478	Sterimol/B2: 3.8504	Sterimol/B3: 4.01609
Sterimol/B4: 7.42605	Sterimol/L: 14.2583

Surface and Volume Properties
Accessible surface: 518.999	Positive charged surface: 356.608	Negative charged surface: 162.391	Volume: 280.25
Hydrophobic surface: 498.287	Hydrophilic surface: 20.712

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.