MMsINC Database Search


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

MMsINC code: MMs03686367

Type: Neutral
Formula: C₂₀H₂₉N₃O₂

SMILES:

O=C(N\N=C(/C)\c1cc(NC(=O)C(C)(C)C)ccc1)C1CCCCC1

InChI:

InChI=1/C20H29N3O2/c1-14(22-23-18(24)15-9-6-5-7-10-15)16-11-8-12-17(13-16)21-19(25)20(2,3)4/h8,11-13,15H,5-7,9-10H2,1-4H3,(H,21,25)(H,23,24)/b22-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.792 kcal/mol

Physical Properties
Molecular Weight: 343.471 g/mol	logS: -4.74569	SlogP: 4.0917	Reactive groups: 0

Topological Properties
Globularity: 0.0854219	Sterimol/B1: 2.37162	Sterimol/B2: 3.31574	Sterimol/B3: 5.65979
Sterimol/B4: 8.42363	Sterimol/L: 17.9611

Surface and Volume Properties
Accessible surface: 650.203	Positive charged surface: 442.045	Negative charged surface: 208.158	Volume: 354.625
Hydrophobic surface: 522.272	Hydrophilic surface: 127.931

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.