MMsINC Database Search


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

MMsINC code: MMs00596316

Type: Neutral
Formula: C₂₁H₂₀N₂O

SMILES:

O=C(NC1CC1)c1cc(nc2c1cccc2)-c1cc(C)c(cc1)C

InChI:

InChI=1/C21H20N2O/c1-13-7-8-15(11-14(13)2)20-12-18(21(24)22-16-9-10-16)17-5-3-4-6-19(17)23-20/h3-8,11-12,16H,9-10H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.466 kcal/mol

Physical Properties
Molecular Weight: 316.404 g/mol	logS: -6.01495	SlogP: 4.41084	Reactive groups: 0

Topological Properties
Globularity: 0.0174299	Sterimol/B1: 2.75975	Sterimol/B2: 2.97551	Sterimol/B3: 3.41341
Sterimol/B4: 9.59906	Sterimol/L: 14.9261

Surface and Volume Properties
Accessible surface: 589.004	Positive charged surface: 337.326	Negative charged surface: 241.637	Volume: 323.875
Hydrophobic surface: 495.562	Hydrophilic surface: 93.442

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.