MMsINC Database Search


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MMsINC code: MMs02239987

Type: Neutral
Formula: C₂₁H₁₉N₅O

SMILES:

O=C(Nc1cc2nc(n(c2cc1)CCc1ncccc1)-c1ncccc1)C

InChI:

InChI=1/C21H19N5O/c1-15(27)24-17-8-9-20-19(14-17)25-21(18-7-3-5-12-23-18)26(20)13-10-16-6-2-4-11-22-16/h2-9,11-12,14H,10,13H2,1H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8916 kcal/mol

Physical Properties
Molecular Weight: 357.417 g/mol	logS: -4.02851	SlogP: 3.96077	Reactive groups: 0

Topological Properties
Globularity: 0.0225855	Sterimol/B1: 2.79409	Sterimol/B2: 2.8736	Sterimol/B3: 5.56962
Sterimol/B4: 7.85614	Sterimol/L: 17.7492

Surface and Volume Properties
Accessible surface: 623.157	Positive charged surface: 402.816	Negative charged surface: 220.34	Volume: 349.375
Hydrophobic surface: 545.102	Hydrophilic surface: 78.055

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: no related molecules available.