MMsINC Database Search


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

MMsINC code: MMs03437373

Type: Neutral
Formula: C₁₉H₂₁N₃O₂

SMILES:

O=C(N\N=C(\C)/c1ccccc1)c1ccc(NC(=O)CCC)cc1

InChI:

InChI=1/C19H21N3O2/c1-3-7-18(23)20-17-12-10-16(11-13-17)19(24)22-21-14(2)15-8-5-4-6-9-15/h4-6,8-13H,3,7H2,1-2H3,(H,20,23)(H,22,24)/b21-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.282 kcal/mol

Physical Properties
Molecular Weight: 323.396 g/mol	logS: -4.77075	SlogP: 3.5792	Reactive groups: 0

Topological Properties
Globularity: 0.021438	Sterimol/B1: 2.83759	Sterimol/B2: 3.0236	Sterimol/B3: 4.18425
Sterimol/B4: 7.34576	Sterimol/L: 18.0594

Surface and Volume Properties
Accessible surface: 617.833	Positive charged surface: 378.458	Negative charged surface: 239.375	Volume: 324.875
Hydrophobic surface: 489.847	Hydrophilic surface: 127.986

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.