MMsINC Database Search


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MMsINC code: MMs01024738

Type: Neutral
Formula: C₂₃H₂₇N₅O

SMILES:

O(C)c1ccc(Nc2ncnc(N3CCN(CC3)c3cccc(C)c3C)c2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=197.074 kcal/mol

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

Topological Properties
Globularity: 0.0350726	Sterimol/B1: 2.24968	Sterimol/B2: 2.75249	Sterimol/B3: 5.1233
Sterimol/B4: 5.83032	Sterimol/L: 22.2714

Surface and Volume Properties
Accessible surface: 694.373	Positive charged surface: 510.8	Negative charged surface: 183.573	Volume: 392.125
Hydrophobic surface: 592.006	Hydrophilic surface: 102.367

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.