MMsINC Database Search


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

MMsINC code: MMs00917960

Type: Neutral
Formula: C₂₁H₂₅N₅O

SMILES:

O1CCN(CC1)c1ccc(cc1)-c1nc2n(C=CN=C2)c1NC1CCCC1

InChI:

InChI=1/C21H25N5O/c1-2-4-17(3-1)23-21-20(24-19-15-22-9-10-26(19)21)16-5-7-18(8-6-16)25-11-13-27-14-12-25/h5-10,15,17,23H,1-4,11-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=255.566 kcal/mol

Physical Properties
Molecular Weight: 363.465 g/mol	logS: -3.68168	SlogP: 3.6019	Reactive groups: 0

Topological Properties
Globularity: 0.0327016	Sterimol/B1: 2.65823	Sterimol/B2: 3.98262	Sterimol/B3: 4.59405
Sterimol/B4: 7.43803	Sterimol/L: 16.829

Surface and Volume Properties
Accessible surface: 621.184	Positive charged surface: 472.826	Negative charged surface: 148.358	Volume: 353.5
Hydrophobic surface: 534.282	Hydrophilic surface: 86.902

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.