MMsINC Database Search


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

MMsINC code: MMs02075773

Type: Neutral
Formula: C₂₁H₂₂N₂O₂

SMILES:

O=C1N2CCCc3cc(NC(=O)c4cc(cc(c4)C)C)cc(CC1)c23

InChI:

InChI=1/C21H22N2O2/c1-13-8-14(2)10-17(9-13)21(25)22-18-11-15-4-3-7-23-19(24)6-5-16(12-18)20(15)23/h8-12H,3-7H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5299 kcal/mol

Physical Properties
Molecular Weight: 334.419 g/mol	logS: -4.85024	SlogP: 3.78108	Reactive groups: 0

Topological Properties
Globularity: 0.035776	Sterimol/B1: 2.30204	Sterimol/B2: 2.61575	Sterimol/B3: 4.42776
Sterimol/B4: 7.37937	Sterimol/L: 16.8462

Surface and Volume Properties
Accessible surface: 600.335	Positive charged surface: 395.594	Negative charged surface: 204.742	Volume: 331.5
Hydrophobic surface: 524.286	Hydrophilic surface: 76.049

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.