MMsINC Database Search


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MMsINC code: MMs01745215

Type: Neutral
Formula: C₁₉H₂₅N₅O

SMILES:

O=C(NCC(C)C)c1c2nc3c(nc2n(CC(C)C)c1N)cccc3

InChI:

InChI=1/C19H25N5O/c1-11(2)9-21-19(25)15-16-18(24(17(15)20)10-12(3)4)23-14-8-6-5-7-13(14)22-16/h5-8,11-12H,9-10,20H2,1-4H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8491 kcal/mol

Physical Properties
Molecular Weight: 339.443 g/mol	logS: -4.18618	SlogP: 3.4749	Reactive groups: 0

Topological Properties
Globularity: 0.0920546	Sterimol/B1: 2.40811	Sterimol/B2: 5.82484	Sterimol/B3: 6.60805
Sterimol/B4: 6.86553	Sterimol/L: 14.9632

Surface and Volume Properties
Accessible surface: 626.094	Positive charged surface: 416.252	Negative charged surface: 209.842	Volume: 341.5
Hydrophobic surface: 438.51	Hydrophilic surface: 187.584

Pharmacophoric Properties
Hydrogen bond donors: 2	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.