MMsINC Database Search


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MMsINC code: MMs01862286

Type: Neutral
Formula: C₁₈H₂₁N₅O₂

SMILES:

O=C1NC(=O)N(c2nc3n(c12)CCN3c1ccc(cc1)CCCC)C

InChI:

InChI=1/C18H21N5O2/c1-3-4-5-12-6-8-13(9-7-12)22-10-11-23-14-15(19-17(22)23)21(2)18(25)20-16(14)24/h6-9H,3-5,10-11H2,1-2H3,(H,20,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.4613 kcal/mol

Physical Properties
Molecular Weight: 339.399 g/mol	logS: -5.31575	SlogP: 2.94337	Reactive groups: 0

Topological Properties
Globularity: 0.0319178	Sterimol/B1: 2.11424	Sterimol/B2: 4.38817	Sterimol/B3: 4.51715
Sterimol/B4: 6.14665	Sterimol/L: 18.3284

Surface and Volume Properties
Accessible surface: 599.344	Positive charged surface: 430.956	Negative charged surface: 168.388	Volume: 321.5
Hydrophobic surface: 420.933	Hydrophilic surface: 178.411

Pharmacophoric Properties
Hydrogen bond donors: 1	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.