MMsINC Database Search


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MMsINC code: MMs00263796

Type: Neutral
Formula: C₁₈H₂₃N₅O₃

SMILES:

O=C1N(C)C(=O)N(c2nc(n(c12)CCCc1ccccc1)NCCO)C

InChI:

InChI=1/C18H23N5O3/c1-21-15-14(16(25)22(2)18(21)26)23(17(20-15)19-10-12-24)11-6-9-13-7-4-3-5-8-13/h3-5,7-8,24H,6,9-12H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.25345 kcal/mol

Physical Properties
Molecular Weight: 357.414 g/mol	logS: -2.91513	SlogP: 1.82827	Reactive groups: 0

Topological Properties
Globularity: 0.0971927	Sterimol/B1: 2.55244	Sterimol/B2: 5.10707	Sterimol/B3: 6.14901
Sterimol/B4: 7.37583	Sterimol/L: 15.5834

Surface and Volume Properties
Accessible surface: 639.492	Positive charged surface: 480.26	Negative charged surface: 159.232	Volume: 342.875
Hydrophobic surface: 491.606	Hydrophilic surface: 147.886

Pharmacophoric Properties
Hydrogen bond donors: 2	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.