MMsINC Database Search


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MMsINC code: MMs02019944

Type: Neutral
Formula: C₁₇H₂₇NO₂

SMILES:

O(CC(O)CN1CCCCC1C)c1c(cccc1C)C

InChI:

InChI=1/C17H27NO2/c1-13-7-6-8-14(2)17(13)20-12-16(19)11-18-10-5-4-9-15(18)3/h6-8,15-16,19H,4-5,9-12H2,1-3H3/t15-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.105 kcal/mol

Physical Properties
Molecular Weight: 277.408 g/mol	logS: -2.53291	SlogP: 2.91754	Reactive groups: 0

Topological Properties
Globularity: 0.0524221	Sterimol/B1: 2.2637	Sterimol/B2: 2.94046	Sterimol/B3: 3.84746
Sterimol/B4: 7.24868	Sterimol/L: 16.4381

Surface and Volume Properties
Accessible surface: 546.44	Positive charged surface: 390.88	Negative charged surface: 155.56	Volume: 300.125
Hydrophobic surface: 497.187	Hydrophilic surface: 49.253

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02019945
IFLAB-ZINC04135249