MMsINC Database Search


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

MMsINC code: MMs00479492

Type: Neutral
Formula: C₁₇H₂₀N₂O

SMILES:

O=C(Nc1ccccc1)NC(Cc1ccccc1)CC

InChI:

InChI=1/C17H20N2O/c1-2-15(13-14-9-5-3-6-10-14)18-17(20)19-16-11-7-4-8-12-16/h3-12,15H,2,13H2,1H3,(H2,18,19,20)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.4072 kcal/mol

Physical Properties
Molecular Weight: 268.36 g/mol	logS: -3.78654	SlogP: 3.82937	Reactive groups: 0

Topological Properties
Globularity: 0.141479	Sterimol/B1: 2.54517	Sterimol/B2: 3.60312	Sterimol/B3: 4.22169
Sterimol/B4: 8.67776	Sterimol/L: 14.0993

Surface and Volume Properties
Accessible surface: 531.064	Positive charged surface: 330.121	Negative charged surface: 200.943	Volume: 284.375
Hydrophobic surface: 476.983	Hydrophilic surface: 54.081

Pharmacophoric Properties
Hydrogen bond donors: 2	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.