MMsINC Database Search


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MMsINC code: MMs00706327

Type: Neutral
Formula: C₂₄H₂₁N₅O

SMILES:

O(C)c1ccc(cc1)-c1nnc(Nc2cc3nc(n(c3cc2)C)C)c2c1cccc2

InChI:

InChI=1/C24H21N5O/c1-15-25-21-14-17(10-13-22(21)29(15)2)26-24-20-7-5-4-6-19(20)23(27-28-24)16-8-11-18(30-3)12-9-16/h4-14H,1-3H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.934 kcal/mol

Physical Properties
Molecular Weight: 395.466 g/mol	logS: -6.68058	SlogP: 5.60332	Reactive groups: 0

Topological Properties
Globularity: 0.0244784	Sterimol/B1: 2.40821	Sterimol/B2: 2.48779	Sterimol/B3: 3.99921
Sterimol/B4: 10.4686	Sterimol/L: 18.8574

Surface and Volume Properties
Accessible surface: 681.863	Positive charged surface: 428.945	Negative charged surface: 241.96	Volume: 382.875
Hydrophobic surface: 601.149	Hydrophilic surface: 80.714

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.