MMsINC Database Search


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MMsINC code: MMs01026962

Type: Neutral
Formula: C₂₀H₁₉N₅O₃

SMILES:

o1cccc1-c1nn2c(c1)C(=O)N(N=C2)CC(=O)NCCCc1ccccc1

InChI:

InChI=1/C20H19N5O3/c26-19(21-10-4-8-15-6-2-1-3-7-15)13-24-20(27)17-12-16(18-9-5-11-28-18)23-25(17)14-22-24/h1-3,5-7,9,11-12,14H,4,8,10,13H2,(H,21,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.826 kcal/mol

Physical Properties
Molecular Weight: 377.404 g/mol	logS: -4.71345	SlogP: 2.13927	Reactive groups: 0

Topological Properties
Globularity: 0.0235358	Sterimol/B1: 3.51621	Sterimol/B2: 3.7448	Sterimol/B3: 3.90048
Sterimol/B4: 5.33895	Sterimol/L: 23.6344

Surface and Volume Properties
Accessible surface: 682.956	Positive charged surface: 401.746	Negative charged surface: 281.209	Volume: 352.875
Hydrophobic surface: 517.027	Hydrophilic surface: 165.929

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.