MMsINC Database Search


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MMsINC code: MMs00994310

Type: Neutral
Formula: C₂₄H₂₁N₅O

SMILES:

O=C1CN(C(N)=C1c1[nH]c2cc(ccc2n1)C)c1ccc(Nc2ccccc2)cc1

InChI:

InChI=1/C24H21N5O/c1-15-7-12-19-20(13-15)28-24(27-19)22-21(30)14-29(23(22)25)18-10-8-17(9-11-18)26-16-5-3-2-4-6-16/h2-13,26H,14,25H2,1H3,(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.867 kcal/mol

Physical Properties
Molecular Weight: 395.466 g/mol	logS: -6.23442	SlogP: 4.33152	Reactive groups: 1

Topological Properties
Globularity: 0.0406831	Sterimol/B1: 3.63564	Sterimol/B2: 4.02793	Sterimol/B3: 4.46555
Sterimol/B4: 5.78138	Sterimol/L: 21.6874

Surface and Volume Properties
Accessible surface: 685.54	Positive charged surface: 427.879	Negative charged surface: 257.661	Volume: 383.25
Hydrophobic surface: 545.537	Hydrophilic surface: 140.003

Pharmacophoric Properties
Hydrogen bond donors: 4	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.