MMsINC Database Search


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

MMsINC code: MMs02358987

Type: Neutral
Formula: C₁₇H₁₉NO

SMILES:

O=C(NCc1cc(C)c(cc1)C)Cc1ccccc1

InChI:

InChI=1/C17H19NO/c1-13-8-9-16(10-14(13)2)12-18-17(19)11-15-6-4-3-5-7-15/h3-10H,11-12H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3225 kcal/mol

Physical Properties
Molecular Weight: 253.345 g/mol	logS: -4.30822	SlogP: 3.42871	Reactive groups: 0

Topological Properties
Globularity: 0.0339115	Sterimol/B1: 2.59095	Sterimol/B2: 3.52731	Sterimol/B3: 3.84182
Sterimol/B4: 4.86654	Sterimol/L: 17.3379

Surface and Volume Properties
Accessible surface: 541.016	Positive charged surface: 331.707	Negative charged surface: 209.309	Volume: 272.625
Hydrophobic surface: 493.507	Hydrophilic surface: 47.509

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

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.