MMsINC Database Search


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MMsINC code: MMs02330332

Type: Neutral
Formula: C₁₈H₂₇NO₂

SMILES:

O=C(C(CCCC)C(=O)Nc1ccccc1)CCCCC

InChI:

InChI=1/C18H27NO2/c1-3-5-8-14-17(20)16(13-6-4-2)18(21)19-15-11-9-7-10-12-15/h7,9-12,16H,3-6,8,13-14H2,1-2H3,(H,19,21)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.0979 kcal/mol

Physical Properties
Molecular Weight: 289.419 g/mol	logS: -5.30246	SlogP: 4.5809	Reactive groups: 1

Topological Properties
Globularity: 0.0337336	Sterimol/B1: 2.49849	Sterimol/B2: 2.96837	Sterimol/B3: 3.54869
Sterimol/B4: 9.76705	Sterimol/L: 17.6657

Surface and Volume Properties
Accessible surface: 615.072	Positive charged surface: 422.528	Negative charged surface: 192.544	Volume: 316.5
Hydrophobic surface: 515.6	Hydrophilic surface: 99.472

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs02330335 NCID-ZINC01700595	MMs02330333 NCID-ZINC01700595	MMs02330336 NCID-ZINC01700595
MMs02330334 NCID-ZINC01700595