MMsINC Database Search


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MMsINC code: MMs01859734

Type: Neutral
Formula: C₂₄H₂₃N₅O₂

SMILES:

O(C)c1ccc(cc1-n1c2N=CN(C(CC)C)C(=O)c2c2nc3c(nc12)cccc3)C

InChI:

InChI=1/C24H23N5O2/c1-5-15(3)28-13-25-22-20(24(28)30)21-23(27-17-9-7-6-8-16(17)26-21)29(22)18-12-14(2)10-11-19(18)31-4/h6-13,15H,5H2,1-4H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.334 kcal/mol

Physical Properties
Molecular Weight: 413.481 g/mol	logS: -6.65888	SlogP: 4.80482	Reactive groups: 0

Topological Properties
Globularity: 0.223653	Sterimol/B1: 3.93899	Sterimol/B2: 6.62526	Sterimol/B3: 6.7993
Sterimol/B4: 7.71577	Sterimol/L: 14.5109

Surface and Volume Properties
Accessible surface: 700.7	Positive charged surface: 462.417	Negative charged surface: 238.283	Volume: 396
Hydrophobic surface: 566.095	Hydrophilic surface: 134.605

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.