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MMsINC code: MMs00269733

Type: Neutral
Formula: C₁₈H₂₅N₅O₂

SMILES:

O=C(N1CCN(CC1)Cc1nc2cc(NC(=O)CC)ccc2n1C)C

InChI:

InChI=1/C18H25N5O2/c1-4-18(25)19-14-5-6-16-15(11-14)20-17(21(16)3)12-22-7-9-23(10-8-22)13(2)24/h5-6,11H,4,7-10,12H2,1-3H3,(H,19,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.8381 kcal/mol

Physical Properties
Molecular Weight: 343.431 g/mol	logS: -2.03586	SlogP: 2.2115	Reactive groups: 0

Topological Properties
Globularity: 0.0901175	Sterimol/B1: 1.969	Sterimol/B2: 4.00568	Sterimol/B3: 4.82525
Sterimol/B4: 7.74968	Sterimol/L: 18.2175

Surface and Volume Properties
Accessible surface: 618.388	Positive charged surface: 453.927	Negative charged surface: 164.461	Volume: 337.875
Hydrophobic surface: 478.484	Hydrophilic surface: 139.904

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00269734
ASINEX-ZINC02346976