MMsINC Database Search


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

MMsINC code: MMs01020350

Type: Neutral
Formula: C₂₁H₂₅N₅O

SMILES:

O=C(N1CCN(CC1)CC)c1c2c(nc(c1)C)n(nc2C)-c1ccccc1

InChI:

InChI=1/C21H25N5O/c1-4-24-10-12-25(13-11-24)21(27)18-14-15(2)22-20-19(18)16(3)23-26(20)17-8-6-5-7-9-17/h5-9,14H,4,10-13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.605 kcal/mol

Physical Properties
Molecular Weight: 363.465 g/mol	logS: -4.40525	SlogP: 2.81504	Reactive groups: 0

Topological Properties
Globularity: 0.0619441	Sterimol/B1: 2.31704	Sterimol/B2: 3.7999	Sterimol/B3: 5.10665
Sterimol/B4: 7.07121	Sterimol/L: 18.3615

Surface and Volume Properties
Accessible surface: 642.52	Positive charged surface: 439.435	Negative charged surface: 198.692	Volume: 362
Hydrophobic surface: 583.758	Hydrophilic surface: 58.762

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

MMs01020351
CHEMDIV-ZINC06772750