MMsINC Database Search


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MMsINC code: MMs01024423

Type: Neutral
Formula: C₂₃H₂₇N₅O

SMILES:

O(C)c1ccc(Nc2ncnc(N3CCN(CC3)c3cc(ccc3C)C)c2)cc1

InChI:

InChI=1/C23H27N5O/c1-17-4-5-18(2)21(14-17)27-10-12-28(13-11-27)23-15-22(24-16-25-23)26-19-6-8-20(29-3)9-7-19/h4-9,14-16H,10-13H2,1-3H3,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=189.752 kcal/mol

Physical Properties
Molecular Weight: 389.503 g/mol	logS: -5.01335	SlogP: 4.17224	Reactive groups: 0

Topological Properties
Globularity: 0.0337605	Sterimol/B1: 2.25451	Sterimol/B2: 3.48409	Sterimol/B3: 3.92559
Sterimol/B4: 7.17873	Sterimol/L: 22.1579

Surface and Volume Properties
Accessible surface: 698.735	Positive charged surface: 517.067	Negative charged surface: 181.668	Volume: 393.375
Hydrophobic surface: 597.458	Hydrophilic surface: 101.277

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.