MMsINC Database Search


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

MMsINC code: MMs00726805

Type: Neutral
Formula: C₂₁H₂₂N₄O₃

SMILES:

O=C1N(CCCC(=O)N2CCN(CC2)c2ncccc2)C(=O)c2c1cccc2

InChI:

InChI=1/C21H22N4O3/c26-19(24-14-12-23(13-15-24)18-8-3-4-10-22-18)9-5-11-25-20(27)16-6-1-2-7-17(16)21(25)28/h1-4,6-8,10H,5,9,11-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.638 kcal/mol

Physical Properties
Molecular Weight: 378.432 g/mol	logS: -3.00871	SlogP: 1.8066	Reactive groups: 0

Topological Properties
Globularity: 0.047462	Sterimol/B1: 2.88189	Sterimol/B2: 3.79945	Sterimol/B3: 4.12735
Sterimol/B4: 5.58024	Sterimol/L: 21.4472

Surface and Volume Properties
Accessible surface: 658.076	Positive charged surface: 440.738	Negative charged surface: 217.339	Volume: 359
Hydrophobic surface: 530.289	Hydrophilic surface: 127.787

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.