MMsINC Database Search


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

MMsINC code: MMs01059917

Type: Neutral
Formula: C₂₁H₂₄N₂O

SMILES:

O=C(NCc1ccc(cc1)C)c1cc2c(n(CC)c(C)c2C)cc1

InChI:

InChI=1/C21H24N2O/c1-5-23-16(4)15(3)19-12-18(10-11-20(19)23)21(24)22-13-17-8-6-14(2)7-9-17/h6-12H,5,13H2,1-4H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.8366 kcal/mol

Physical Properties
Molecular Weight: 320.436 g/mol	logS: -4.75781	SlogP: 5.04926	Reactive groups: 0

Topological Properties
Globularity: 0.0346916	Sterimol/B1: 2.52573	Sterimol/B2: 2.88957	Sterimol/B3: 4.46633
Sterimol/B4: 7.73797	Sterimol/L: 18.586

Surface and Volume Properties
Accessible surface: 628.57	Positive charged surface: 384.303	Negative charged surface: 238.297	Volume: 339
Hydrophobic surface: 552.536	Hydrophilic surface: 76.034

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.