MMsINC Database Search


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

MMsINC code: MMs00713517

Type: Neutral
Formula: C₁₇H₂₀N₂O

SMILES:

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

InChI:

InChI=1/C17H20N2O/c1-13(2)18-17(20)19-16(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-13,16H,1-2H3,(H2,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.1524 kcal/mol

Physical Properties
Molecular Weight: 268.36 g/mol	logS: -3.79455	SlogP: 3.5791	Reactive groups: 1

Topological Properties
Globularity: 0.172247	Sterimol/B1: 2.63075	Sterimol/B2: 3.84478	Sterimol/B3: 5.10052
Sterimol/B4: 7.51743	Sterimol/L: 13.7211

Surface and Volume Properties
Accessible surface: 551.696	Positive charged surface: 329.928	Negative charged surface: 221.767	Volume: 285.25
Hydrophobic surface: 464.456	Hydrophilic surface: 87.24

Pharmacophoric Properties
Hydrogen bond donors: 2	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.