MMsINC Database Search


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

MMsINC code: MMs01122794

Type: Neutral
Formula: C₂₁H₂₁N₃O₂

SMILES:

O(C)c1cc(ccc1)-c1nn(c(c1)C(=O)NC1CC1)-c1ccc(cc1)C

InChI:

InChI=1/C21H21N3O2/c1-14-6-10-17(11-7-14)24-20(21(25)22-16-8-9-16)13-19(23-24)15-4-3-5-18(12-15)26-2/h3-7,10-13,16H,8-9H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.4769 kcal/mol

Physical Properties
Molecular Weight: 347.418 g/mol	logS: -5.3097	SlogP: 3.74852	Reactive groups: 0

Topological Properties
Globularity: 0.030395	Sterimol/B1: 2.24866	Sterimol/B2: 2.97791	Sterimol/B3: 3.0278
Sterimol/B4: 11.4001	Sterimol/L: 16.2478

Surface and Volume Properties
Accessible surface: 650.856	Positive charged surface: 411.097	Negative charged surface: 239.76	Volume: 349
Hydrophobic surface: 548.551	Hydrophilic surface: 102.305

Pharmacophoric Properties
Hydrogen bond donors: 1	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.