MMsINC Database Search


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

MMsINC code: MMs01964049

Type: Neutral
Formula: C₂₁H₂₁N₅O

SMILES:

O=C(Nc1cc2nc(n(c2cc1)C)CCn1ccnc1C)c1ccccc1

InChI:

InChI=1/C21H21N5O/c1-15-22-11-13-26(15)12-10-20-24-18-14-17(8-9-19(18)25(20)2)23-21(27)16-6-4-3-5-7-16/h3-9,11,13-14H,10,12H2,1-2H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.787 kcal/mol

Physical Properties
Molecular Weight: 359.433 g/mol	logS: -3.82029	SlogP: 4.19879	Reactive groups: 0

Topological Properties
Globularity: 0.0124634	Sterimol/B1: 2.31696	Sterimol/B2: 2.61022	Sterimol/B3: 3.05285
Sterimol/B4: 8.00396	Sterimol/L: 21.4124

Surface and Volume Properties
Accessible surface: 645.399	Positive charged surface: 419.159	Negative charged surface: 226.24	Volume: 354.875
Hydrophobic surface: 550.923	Hydrophilic surface: 94.476

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.