MMsINC Database Search


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MMsINC code: MMs01936675

Type: Neutral
Formula: C₁₈H₂₁N₅O

SMILES:

O=C1c2c(nc(nc2C)N2CCN(CC2)c2ncccc2)CCC1

InChI:

InChI=1/C18H21N5O/c1-13-17-14(5-4-6-15(17)24)21-18(20-13)23-11-9-22(10-12-23)16-7-2-3-8-19-16/h2-3,7-8H,4-6,9-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.924 kcal/mol

Physical Properties
Molecular Weight: 323.4 g/mol	logS: -2.77938	SlogP: 2.02559	Reactive groups: 0

Topological Properties
Globularity: 0.0356962	Sterimol/B1: 2.04697	Sterimol/B2: 2.56293	Sterimol/B3: 3.78454
Sterimol/B4: 7.01787	Sterimol/L: 18.1402

Surface and Volume Properties
Accessible surface: 573.749	Positive charged surface: 442.37	Negative charged surface: 131.379	Volume: 311.875
Hydrophobic surface: 498.542	Hydrophilic surface: 75.207

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.