MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02342266

Type: Neutral
Formula: C₁₉H₂₇NO

SMILES:

O=C(NCC(CCC)(C=1CCCCC=1)c1ccccc1)C

InChI:

InChI=1/C19H27NO/c1-3-14-19(15-20-16(2)21,17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4,6-7,10-12H,3,5,8-9,13-15H2,1-2H3,(H,20,21)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5095 kcal/mol

Physical Properties
Molecular Weight: 285.431 g/mol	logS: -4.79204	SlogP: 4.361	Reactive groups: 0

Topological Properties
Globularity: 0.437743	Sterimol/B1: 2.22813	Sterimol/B2: 2.34347	Sterimol/B3: 6.95787
Sterimol/B4: 8.77229	Sterimol/L: 12.8201

Surface and Volume Properties
Accessible surface: 553.329	Positive charged surface: 370.919	Negative charged surface: 182.41	Volume: 312.5
Hydrophobic surface: 487.245	Hydrophilic surface: 66.084

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.