MMsINC Database Search


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MMsINC code: MMs01815245

Type: Neutral
Formula: C₂₃H₂₅N₅O₃

SMILES:

O=C1N(Cc2ccccc2)C(=O)N(c2nc(n(c12)Cc1ccccc1)NCCOC)C

InChI:

InChI=1/C23H25N5O3/c1-26-20-19(21(29)28(23(26)30)16-18-11-7-4-8-12-18)27(15-17-9-5-3-6-10-17)22(25-20)24-13-14-31-2/h3-12H,13-16H2,1-2H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.3259 kcal/mol

Physical Properties
Molecular Weight: 419.485 g/mol	logS: -4.76497	SlogP: 3.7347	Reactive groups: 0

Topological Properties
Globularity: 0.113592	Sterimol/B1: 2.1199	Sterimol/B2: 2.50459	Sterimol/B3: 6.79055
Sterimol/B4: 9.62626	Sterimol/L: 17.836

Surface and Volume Properties
Accessible surface: 699.642	Positive charged surface: 504.346	Negative charged surface: 195.296	Volume: 404.625
Hydrophobic surface: 608.002	Hydrophilic surface: 91.64

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: no related molecules available.