MMsINC Database Search


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MMsINC code: MMs00237766

Type: Neutral
Formula: C₂₂H₂₇N₅O₃

SMILES:

O(C)c1cc(ccc1OC)-c1nn2c(N=C(C)C(C)=C2N2CCN(CC2)C(=O)C)c1

InChI:

InChI=1/C22H27N5O3/c1-14-15(2)23-21-13-18(17-6-7-19(29-4)20(12-17)30-5)24-27(21)22(14)26-10-8-25(9-11-26)16(3)28/h6-7,12-13H,8-11H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=181.088 kcal/mol

Physical Properties
Molecular Weight: 409.49 g/mol	logS: -3.89892	SlogP: 3.0259	Reactive groups: 0

Topological Properties
Globularity: 0.0498396	Sterimol/B1: 3.3172	Sterimol/B2: 3.85024	Sterimol/B3: 5.06861
Sterimol/B4: 9.28003	Sterimol/L: 16.7503

Surface and Volume Properties
Accessible surface: 678.003	Positive charged surface: 488.573	Negative charged surface: 189.43	Volume: 398.75
Hydrophobic surface: 580.735	Hydrophilic surface: 97.268

Pharmacophoric Properties
Hydrogen bond donors: 0	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.