MMsINC Database Search


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

MMsINC code: MMs01078666

Type: Neutral
Formula: C₁₉H₂₃NO

SMILES:

O=C(NC(CC)C)CC(c1ccccc1)c1ccccc1

InChI:

InChI=1/C19H23NO/c1-3-15(2)20-19(21)14-18(16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,15,18H,3,14H2,1-2H3,(H,20,21)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7132 kcal/mol

Physical Properties
Molecular Weight: 281.399 g/mol	logS: -3.97305	SlogP: 4.1233	Reactive groups: 0

Topological Properties
Globularity: 0.135735	Sterimol/B1: 2.18651	Sterimol/B2: 3.4463	Sterimol/B3: 4.47161
Sterimol/B4: 8.64295	Sterimol/L: 14.4753

Surface and Volume Properties
Accessible surface: 562.686	Positive charged surface: 358.733	Negative charged surface: 203.953	Volume: 304.875
Hydrophobic surface: 494.237	Hydrophilic surface: 68.449

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.