MMsINC Database Search


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

MMsINC code: MMs01784007

Type: Neutral
Formula: C₁₉H₂₀N₂O

SMILES:

O=C1N2C(C3C1CC=CC3)c1[nH]c3c(c1CC2C)cccc3

InChI:

InChI=1/C19H20N2O/c1-11-10-15-12-6-4-5-9-16(12)20-17(15)18-13-7-2-3-8-14(13)19(22)21(11)18/h2-6,9,11,13-14,18,20H,7-8,10H2,1H3/t11-,13-,14+,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.8841 kcal/mol

Physical Properties
Molecular Weight: 292.382 g/mol	logS: -2.77907	SlogP: 3.67367	Reactive groups: 0

Topological Properties
Globularity: 0.141348	Sterimol/B1: 2.40201	Sterimol/B2: 3.80538	Sterimol/B3: 4.09602
Sterimol/B4: 7.50123	Sterimol/L: 13.6026

Surface and Volume Properties
Accessible surface: 495.252	Positive charged surface: 333.782	Negative charged surface: 157.114	Volume: 288.5
Hydrophobic surface: 401.946	Hydrophilic surface: 93.306

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.