MMsINC Database Search


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MMsINC code: MMs03405114

Type: Neutral
Formula: C₁₈H₂₃NO₂

SMILES:

O(CC)C(=O)NCC(C(C)C)c1c2c(ccc1)cccc2

InChI:

InChI=1/C18H23NO2/c1-4-21-18(20)19-12-17(13(2)3)16-11-7-9-14-8-5-6-10-15(14)16/h5-11,13,17H,4,12H2,1-3H3,(H,19,20)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6186 kcal/mol

Physical Properties
Molecular Weight: 285.387 g/mol	logS: -5.1066	SlogP: 4.3255	Reactive groups: 0

Topological Properties
Globularity: 0.215483	Sterimol/B1: 4.27997	Sterimol/B2: 4.74857	Sterimol/B3: 5.64672
Sterimol/B4: 6.94161	Sterimol/L: 13.9267

Surface and Volume Properties
Accessible surface: 556.496	Positive charged surface: 358.709	Negative charged surface: 192.383	Volume: 300.5
Hydrophobic surface: 442.282	Hydrophilic surface: 114.214

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

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.