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MMsINC code: MMs01868961

Type: Neutral
Formula: C₂₂H₂₅N₅O₃

SMILES:

O(C(=O)c1[nH]c2c(c1NC(=O)CN1CCN(CC1)c1ncccc1)c(ccc2)C)C

InChI:

InChI=1/C22H25N5O3/c1-15-6-5-7-16-19(15)20(21(24-16)22(29)30-2)25-18(28)14-26-10-12-27(13-11-26)17-8-3-4-9-23-17/h3-9,24H,10-14H2,1-2H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=173.79 kcal/mol

Physical Properties
Molecular Weight: 407.474 g/mol	logS: -3.70704	SlogP: 2.41862	Reactive groups: 0

Topological Properties
Globularity: 0.0543262	Sterimol/B1: 2.59302	Sterimol/B2: 4.24651	Sterimol/B3: 4.83324
Sterimol/B4: 8.01494	Sterimol/L: 18.8724

Surface and Volume Properties
Accessible surface: 674.319	Positive charged surface: 497.934	Negative charged surface: 172.804	Volume: 384
Hydrophobic surface: 561.111	Hydrophilic surface: 113.208

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

MMs01868962
IBS-ZINC02453667