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MMsINC code: MMs03105846

Type: Neutral
Formula: C₁₉H₂₅N₅O

SMILES:

O=C(N1CCC2(CCCN(C2)c2ncccn2)CC1)c1n(ccc1)C

InChI:

InChI=1/C19H25N5O/c1-22-11-2-5-16(22)17(25)23-13-7-19(8-14-23)6-3-12-24(15-19)18-20-9-4-10-21-18/h2,4-5,9-11H,3,6-8,12-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.408 kcal/mol

Physical Properties
Molecular Weight: 339.443 g/mol	logS: -2.19717	SlogP: 2.6971	Reactive groups: 0

Topological Properties
Globularity: 0.112858	Sterimol/B1: 2.85927	Sterimol/B2: 3.58687	Sterimol/B3: 5.13818
Sterimol/B4: 6.89032	Sterimol/L: 16.2841

Surface and Volume Properties
Accessible surface: 580.294	Positive charged surface: 451.001	Negative charged surface: 129.293	Volume: 334.75
Hydrophobic surface: 506.421	Hydrophilic surface: 73.873

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules: no related molecules available.