MMsINC Database Search


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MMsINC code: MMs03572362

Type: Neutral
Formula: C₂₂H₂₅N₅O₄

SMILES:

O=C1N(C)C(=O)N(c2nc(n(c12)Cc1c2c(ccc1)cccc2)NCCOCCO)C

InChI:

InChI=1/C22H25N5O4/c1-25-19-18(20(29)26(2)22(25)30)27(21(24-19)23-10-12-31-13-11-28)14-16-8-5-7-15-6-3-4-9-17(15)16/h3-9,28H,10-14H2,1-2H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0237 kcal/mol

Physical Properties
Molecular Weight: 423.473 g/mol	logS: -4.67241	SlogP: 2.4136	Reactive groups: 0

Topological Properties
Globularity: 0.1029	Sterimol/B1: 2.31212	Sterimol/B2: 3.1136	Sterimol/B3: 5.09874
Sterimol/B4: 8.85024	Sterimol/L: 16.106

Surface and Volume Properties
Accessible surface: 651.81	Positive charged surface: 484.231	Negative charged surface: 157.908	Volume: 396.75
Hydrophobic surface: 496.667	Hydrophilic surface: 155.143

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.