MMsINC Database Search


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MMsINC code: MMs03039445

Type: Neutral
Formula: C₁₇H₂₃NO₂

SMILES:

OC(=O)C(N)(C1CC1)c1ccc(cc1)C1CCCCC1

InChI:

InChI=1/C17H23NO2/c18-17(16(19)20,15-10-11-15)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h6-9,12,15H,1-5,10-11,18H2,(H,19,20)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.6371 kcal/mol

Physical Properties
Molecular Weight: 273.376 g/mol	logS: -4.62233	SlogP: 3.6944	Reactive groups: 0

Topological Properties
Globularity: 0.0861014	Sterimol/B1: 2.48361	Sterimol/B2: 4.38615	Sterimol/B3: 4.39732
Sterimol/B4: 5.09979	Sterimol/L: 15.2841

Surface and Volume Properties
Accessible surface: 518.974	Positive charged surface: 357.335	Negative charged surface: 161.64	Volume: 282.75
Hydrophobic surface: 375.279	Hydrophilic surface: 143.695

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs03039446
PUBCHEM-ZINC03677436