MMsINC Database Search


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

MMsINC code: MMs00196193

Type: Neutral
Formula: C₂₃H₃₀N₂O₂

SMILES:

Oc1c(cc(cc1C(C)(C)C)C(O)c1nc2c(n1C)cccc2)C(C)(C)C

InChI:

InChI=1/C23H30N2O2/c1-22(2,3)15-12-14(13-16(20(15)27)23(4,5)6)19(26)21-24-17-10-8-9-11-18(17)25(21)7/h8-13,19,26-27H,1-7H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.731 kcal/mol

Physical Properties
Molecular Weight: 366.505 g/mol	logS: -6.11964	SlogP: 5.4103	Reactive groups: 0

Topological Properties
Globularity: 0.173882	Sterimol/B1: 2.41566	Sterimol/B2: 3.93717	Sterimol/B3: 4.8175
Sterimol/B4: 9.75101	Sterimol/L: 14.3568

Surface and Volume Properties
Accessible surface: 637.461	Positive charged surface: 409.442	Negative charged surface: 228.019	Volume: 381.75
Hydrophobic surface: 472.182	Hydrophilic surface: 165.279

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.