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MMsINC code: MMs01025953

Type: Neutral
Formula: C₁₈H₂₃N₅O₂

SMILES:

O=C1N(c2ncccc2-n2c1ccc2)CCCC(=O)NCCN(C)C

InChI:

InChI=1/C18H23N5O2/c1-21(2)13-10-19-16(24)8-5-12-23-17-14(6-3-9-20-17)22-11-4-7-15(22)18(23)25/h3-4,6-7,9,11H,5,8,10,12-13H2,1-2H3,(H,19,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.1194 kcal/mol

Physical Properties
Molecular Weight: 341.415 g/mol	logS: -1.12466	SlogP: 1.2905	Reactive groups: 0

Topological Properties
Globularity: 0.0441691	Sterimol/B1: 3.64482	Sterimol/B2: 3.69773	Sterimol/B3: 4.62966
Sterimol/B4: 6.15628	Sterimol/L: 19.3785

Surface and Volume Properties
Accessible surface: 629.127	Positive charged surface: 457.316	Negative charged surface: 171.811	Volume: 335.25
Hydrophobic surface: 507.535	Hydrophilic surface: 121.592

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules

MMs01025954
CHEMDIV-ZINC06797448