MMsINC Database Search


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

MMsINC code: MMs00842726

Type: Neutral
Formula: C₂₁H₂₃N₃O₂

SMILES:

O(C)c1ccccc1CNC(=O)c1cc2ncn(c2cc1)C1CCCC1

InChI:

InChI=1/C21H23N3O2/c1-26-20-9-5-2-6-16(20)13-22-21(25)15-10-11-19-18(12-15)23-14-24(19)17-7-3-4-8-17/h2,5-6,9-12,14,17H,3-4,7-8,13H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.2788 kcal/mol

Physical Properties
Molecular Weight: 349.434 g/mol	logS: -4.61892	SlogP: 4.4519	Reactive groups: 0

Topological Properties
Globularity: 0.0725259	Sterimol/B1: 2.30224	Sterimol/B2: 2.45702	Sterimol/B3: 6.70219
Sterimol/B4: 6.73633	Sterimol/L: 18.0269

Surface and Volume Properties
Accessible surface: 634.918	Positive charged surface: 428.698	Negative charged surface: 206.221	Volume: 347.625
Hydrophobic surface: 560.365	Hydrophilic surface: 74.553

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.