MMsINC Database Search


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

MMsINC code: MMs01184830

Type: Neutral
Formula: C₂₂H₃₂N₄O

SMILES:

O=C(N(CC1CC1)Cc1nccn1Cc1cc(ccc1C)C)NC(C)(C)C

InChI:

InChI=1/C22H32N4O/c1-16-6-7-17(2)19(12-16)14-25-11-10-23-20(25)15-26(13-18-8-9-18)21(27)24-22(3,4)5/h6-7,10-12,18H,8-9,13-15H2,1-5H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.8936 kcal/mol

Physical Properties
Molecular Weight: 368.525 g/mol	logS: -3.92237	SlogP: 4.80114	Reactive groups: 0

Topological Properties
Globularity: 0.244886	Sterimol/B1: 2.01889	Sterimol/B2: 5.5633	Sterimol/B3: 5.77002
Sterimol/B4: 8.66683	Sterimol/L: 14.7574

Surface and Volume Properties
Accessible surface: 661.042	Positive charged surface: 452.887	Negative charged surface: 208.155	Volume: 392
Hydrophobic surface: 532.824	Hydrophilic surface: 128.218

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.