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MMsINC code: MMs02530156

Type: Neutral
Formula: C₂₄H₂₇N₅O₃

SMILES:

O=C1N(C=Nc2c1cccc2)CC(=O)NCCC(=O)N1CCN(CC1)Cc1ccccc1

InChI:

InChI=1/C24H27N5O3/c30-22(17-29-18-26-21-9-5-4-8-20(21)24(29)32)25-11-10-23(31)28-14-12-27(13-15-28)16-19-6-2-1-3-7-19/h1-9,18H,10-17H2,(H,25,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.0363 kcal/mol

Physical Properties
Molecular Weight: 433.512 g/mol	logS: -3.91744	SlogP: 1.9193	Reactive groups: 0

Topological Properties
Globularity: 0.0361087	Sterimol/B1: 2.74319	Sterimol/B2: 3.84124	Sterimol/B3: 4.58325
Sterimol/B4: 7.46135	Sterimol/L: 24.0191

Surface and Volume Properties
Accessible surface: 749.115	Positive charged surface: 510.504	Negative charged surface: 238.611	Volume: 417.875
Hydrophobic surface: 599.002	Hydrophilic surface: 150.113

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

MMs02530157
NIH-ZINC04076405