MMsINC Database Search


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

MMsINC code: MMs02802129

Type: Neutral
Formula: C₂₄H₂₈N₂O₂

SMILES:

O(CC)c1cc2c3N(C(=O)/C(=N/c4cc(C)c(cc4)C)/c3c1)C(CC2C)(C)C

InChI:

InChI=1/C24H28N2O2/c1-7-28-18-11-19-16(4)13-24(5,6)26-22(19)20(12-18)21(23(26)27)25-17-9-8-14(2)15(3)10-17/h8-12,16H,7,13H2,1-6H3/b25-21-/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.378 kcal/mol

Physical Properties
Molecular Weight: 376.5 g/mol	logS: -6.73407	SlogP: 5.45534	Reactive groups: 0

Topological Properties
Globularity: 0.0581429	Sterimol/B1: 2.45556	Sterimol/B2: 3.0944	Sterimol/B3: 3.93086
Sterimol/B4: 11.5053	Sterimol/L: 15.9324

Surface and Volume Properties
Accessible surface: 658.546	Positive charged surface: 442.809	Negative charged surface: 215.736	Volume: 384.25
Hydrophobic surface: 549.078	Hydrophilic surface: 109.468

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.