MMsINC Database Search


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

MMsINC code: MMs02815734

Type: Neutral
Formula: C₂₀H₁₈N₂O

SMILES:

O=C(Nc1ccc(cc1)C)C(c1ccccc1)c1ncccc1

InChI:

InChI=1/C20H18N2O/c1-15-10-12-17(13-11-15)22-20(23)19(16-7-3-2-4-8-16)18-9-5-6-14-21-18/h2-14,19H,1H3,(H,22,23)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.237 kcal/mol

Physical Properties
Molecular Weight: 302.377 g/mol	logS: -4.4275	SlogP: 4.16062	Reactive groups: 0

Topological Properties
Globularity: 0.101366	Sterimol/B1: 3.66256	Sterimol/B2: 4.18884	Sterimol/B3: 4.33719
Sterimol/B4: 7.05567	Sterimol/L: 14.7158

Surface and Volume Properties
Accessible surface: 575.782	Positive charged surface: 345.728	Negative charged surface: 230.054	Volume: 309.125
Hydrophobic surface: 535.313	Hydrophilic surface: 40.469

Pharmacophoric Properties
Hydrogen bond donors: 1	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.