MMsINC Database Search


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

MMsINC code: MMs00534208

Type: Neutral
Formula: C₂₁H₂₃N₃O₂

SMILES:

O(C)c1ccc(NC(=O)NCc2cc3c4CCCCc4[nH]c3cc2)cc1

InChI:

InChI=1/C21H23N3O2/c1-26-16-9-7-15(8-10-16)23-21(25)22-13-14-6-11-20-18(12-14)17-4-2-3-5-19(17)24-20/h6-12,24H,2-5,13H2,1H3,(H2,22,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.9798 kcal/mol

Physical Properties
Molecular Weight: 349.434 g/mol	logS: -4.62518	SlogP: 4.64334	Reactive groups: 0

Topological Properties
Globularity: 0.0267535	Sterimol/B1: 3.03122	Sterimol/B2: 3.51134	Sterimol/B3: 3.62292
Sterimol/B4: 6.44255	Sterimol/L: 21.3264

Surface and Volume Properties
Accessible surface: 644.94	Positive charged surface: 465.645	Negative charged surface: 172.924	Volume: 344
Hydrophobic surface: 536.075	Hydrophilic surface: 108.865

Pharmacophoric Properties
Hydrogen bond donors: 3	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.