MMsINC Database Search


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

MMsINC code: MMs00265679

Type: Neutral
Formula: C₂₁H₂₄N₄O₃

SMILES:

O(C)c1ccc(cc1)C(=O)Nc1cc2nc(n(c2cc1)C)CCNC(=O)CC

InChI:

InChI=1/C21H24N4O3/c1-4-20(26)22-12-11-19-24-17-13-15(7-10-18(17)25(19)2)23-21(27)14-5-8-16(28-3)9-6-14/h5-10,13H,4,11-12H2,1-3H3,(H,22,26)(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.0502 kcal/mol

Physical Properties
Molecular Weight: 380.448 g/mol	logS: -3.96751	SlogP: 3.26207	Reactive groups: 0

Topological Properties
Globularity: 0.0159854	Sterimol/B1: 2.38409	Sterimol/B2: 2.44806	Sterimol/B3: 4.60099
Sterimol/B4: 7.29825	Sterimol/L: 23.9205

Surface and Volume Properties
Accessible surface: 697.781	Positive charged surface: 486.126	Negative charged surface: 211.655	Volume: 371
Hydrophobic surface: 554.915	Hydrophilic surface: 142.866

Pharmacophoric Properties
Hydrogen bond donors: 2	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.