MMsINC Database Search


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MMsINC code: MMs01698531

Type: Neutral
Formula: C₁₇H₂₃NO

SMILES:

O=C(NC1CCCCC1)c1cc2CCCCc2cc1

InChI:

InChI=1/C17H23NO/c19-17(18-16-8-2-1-3-9-16)15-11-10-13-6-4-5-7-14(13)12-15/h10-12,16H,1-9H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.3412 kcal/mol

Physical Properties
Molecular Weight: 257.377 g/mol	logS: -4.87839	SlogP: 3.62784	Reactive groups: 0

Topological Properties
Globularity: 0.0412792	Sterimol/B1: 2.94311	Sterimol/B2: 3.14533	Sterimol/B3: 3.33081
Sterimol/B4: 4.97829	Sterimol/L: 16.6548

Surface and Volume Properties
Accessible surface: 517.47	Positive charged surface: 373.989	Negative charged surface: 143.481	Volume: 274.875
Hydrophobic surface: 482.136	Hydrophilic surface: 35.334

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.