MMsINC Database Search


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

MMsINC code: MMs02802120

Type: Neutral
Formula: C₂₃H₂₆N₂O₂

SMILES:

O(C)c1cc2c3N(C(=O)/C(=N/c4ccc(cc4)CC)/c3c1)C(CC2C)(C)C

InChI:

InChI=1/C23H26N2O2/c1-6-15-7-9-16(10-8-15)24-20-19-12-17(27-5)11-18-14(2)13-23(3,4)25(21(18)19)22(20)26/h7-12,14H,6,13H2,1-5H3/b24-20+/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.493 kcal/mol

Physical Properties
Molecular Weight: 362.473 g/mol	logS: -6.44816	SlogP: 5.01077	Reactive groups: 0

Topological Properties
Globularity: 0.0620248	Sterimol/B1: 3.03908	Sterimol/B2: 4.26347	Sterimol/B3: 4.50629
Sterimol/B4: 6.03999	Sterimol/L: 16.4412

Surface and Volume Properties
Accessible surface: 600.345	Positive charged surface: 410.392	Negative charged surface: 189.953	Volume: 365.25
Hydrophobic surface: 464.925	Hydrophilic surface: 135.42

Pharmacophoric Properties
Hydrogen bond donors: 0	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.