MMsINC Database Search


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MMsINC code: MMs02612010

Type: Neutral
Formula: C₁₉H₂₃N₅O

SMILES:

O=C(N1Cc2c(nc(nc2N2CCCCC2)C)CC1)c1cccnc1

InChI:

InChI=1/C19H23N5O/c1-14-21-17-7-11-24(19(25)15-6-5-8-20-12-15)13-16(17)18(22-14)23-9-3-2-4-10-23/h5-6,8,12H,2-4,7,9-11,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.57 kcal/mol

Physical Properties
Molecular Weight: 337.427 g/mol	logS: -2.15954	SlogP: 2.63519	Reactive groups: 0

Topological Properties
Globularity: 0.186424	Sterimol/B1: 2.57169	Sterimol/B2: 3.15026	Sterimol/B3: 5.17346
Sterimol/B4: 9.03127	Sterimol/L: 12.9823

Surface and Volume Properties
Accessible surface: 571.437	Positive charged surface: 432.868	Negative charged surface: 138.57	Volume: 331.375
Hydrophobic surface: 497.738	Hydrophilic surface: 73.699

Pharmacophoric Properties
Hydrogen bond donors: 0	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.