MMsINC Database Search


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MMsINC code: MMs02697817

Type: Neutral
Formula: C₁₇H₂₃NO

SMILES:

O=C(NCCC=1CCCCC=1)c1cc(ccc1C)C

InChI:

InChI=1/C17H23NO/c1-13-8-9-14(2)16(12-13)17(19)18-11-10-15-6-4-3-5-7-15/h6,8-9,12H,3-5,7,10-11H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1724 kcal/mol

Physical Properties
Molecular Weight: 257.377 g/mol	logS: -4.4462	SlogP: 3.92374	Reactive groups: 0

Topological Properties
Globularity: 0.0463741	Sterimol/B1: 2.08683	Sterimol/B2: 3.28203	Sterimol/B3: 3.57598
Sterimol/B4: 7.68605	Sterimol/L: 16.5654

Surface and Volume Properties
Accessible surface: 539.163	Positive charged surface: 374.95	Negative charged surface: 164.213	Volume: 282.25
Hydrophobic surface: 495.942	Hydrophilic surface: 43.221

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.