MMsINC Database Search


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

MMsINC code: MMs00799451

Type: Neutral
Formula: C₁₉H₁₈N₂O₂

SMILES:

OC1(c2cc(ccc2NC1=O)CC)c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C19H18N2O2/c1-3-12-8-9-16-14(10-12)19(23,18(22)21-16)17-11(2)20-15-7-5-4-6-13(15)17/h4-10,20,23H,3H2,1-2H3,(H,21,22)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2281 kcal/mol

Physical Properties
Molecular Weight: 306.365 g/mol	logS: -4.86716	SlogP: 3.53819	Reactive groups: 0

Topological Properties
Globularity: 0.286676	Sterimol/B1: 2.69594	Sterimol/B2: 4.55577	Sterimol/B3: 5.60735
Sterimol/B4: 6.31243	Sterimol/L: 12.314

Surface and Volume Properties
Accessible surface: 520.308	Positive charged surface: 323.297	Negative charged surface: 194.303	Volume: 296.25
Hydrophobic surface: 378.753	Hydrophilic surface: 141.555

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.