MMsINC Database Search


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MMsINC code: MMs01856549

Type: Neutral
Formula: C₂₀H₂₇N₅O

SMILES:

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

InChI:

InChI=1/C20H27N5O/c1-12(2)9-10-22-20(26)16-17-19(25(18(16)21)11-13(3)4)24-15-8-6-5-7-14(15)23-17/h5-8,12-13H,9-11,21H2,1-4H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5583 kcal/mol

Physical Properties
Molecular Weight: 353.47 g/mol	logS: -5.01485	SlogP: 3.865	Reactive groups: 0

Topological Properties
Globularity: 0.072314	Sterimol/B1: 3.67178	Sterimol/B2: 4.33217	Sterimol/B3: 5.43243
Sterimol/B4: 8.16925	Sterimol/L: 16.2427

Surface and Volume Properties
Accessible surface: 659.803	Positive charged surface: 445.081	Negative charged surface: 214.723	Volume: 360.5
Hydrophobic surface: 464.596	Hydrophilic surface: 195.207

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.