MMsINC Database Search


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MMsINC code: MMs01034284

Type: Neutral
Formula: C₁₈H₂₃N₅O

SMILES:

O=C(N1CCN(CC1)c1ncccc1)Cn1nc2CCCCc2c1

InChI:

InChI=1/C18H23N5O/c24-18(14-23-13-15-5-1-2-6-16(15)20-23)22-11-9-21(10-12-22)17-7-3-4-8-19-17/h3-4,7-8,13H,1-2,5-6,9-12,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.934 kcal/mol

Physical Properties
Molecular Weight: 325.416 g/mol	logS: -1.79403	SlogP: 1.77204	Reactive groups: 0

Topological Properties
Globularity: 0.054943	Sterimol/B1: 2.82241	Sterimol/B2: 4.04197	Sterimol/B3: 4.15979
Sterimol/B4: 5.11345	Sterimol/L: 18.9657

Surface and Volume Properties
Accessible surface: 596.936	Positive charged surface: 470.198	Negative charged surface: 126.738	Volume: 325
Hydrophobic surface: 518.607	Hydrophilic surface: 78.329

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.