MMsINC Database Search


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MMsINC code: MMs02236766

Type: Neutral
Formula: C₁₇H₂₃NO

SMILES:

O=C(NC1C2C(CCC1)CCCC2)c1ccccc1

InChI:

InChI=1/C17H23NO/c19-17(14-8-2-1-3-9-14)18-16-12-6-10-13-7-4-5-11-15(13)16/h1-3,8-9,13,15-16H,4-7,10-12H2,(H,18,19)/t13-,15-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0209 kcal/mol

Physical Properties
Molecular Weight: 257.377 g/mol	logS: -4.64754	SlogP: 3.7753	Reactive groups: 0

Topological Properties
Globularity: 0.11595	Sterimol/B1: 3.20542	Sterimol/B2: 3.66436	Sterimol/B3: 4.57935
Sterimol/B4: 5.10061	Sterimol/L: 14.5262

Surface and Volume Properties
Accessible surface: 490.713	Positive charged surface: 327.074	Negative charged surface: 163.638	Volume: 271.125
Hydrophobic surface: 460.475	Hydrophilic surface: 30.238

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.