MMsINC Database Search


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MMsINC code: MMs00384053

Type: Neutral
Formula: C₂₅H₂₁N₅O

SMILES:

O(C)c1ccc(Nc2ccc3c(cccc3)c2N=Nc2nc3c(n2C)cccc3)cc1

InChI:

InChI=1/C25H21N5O/c1-30-23-10-6-5-9-21(23)27-25(30)29-28-24-20-8-4-3-7-17(20)11-16-22(24)26-18-12-14-19(31-2)15-13-18/h3-16,26H,1-2H3/b29-28+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.562 kcal/mol

Physical Properties
Molecular Weight: 407.477 g/mol	logS: -7.74171	SlogP: 7.2533	Reactive groups: 0

Topological Properties
Globularity: 0.209316	Sterimol/B1: 2.1198	Sterimol/B2: 5.08631	Sterimol/B3: 6.99642
Sterimol/B4: 7.13889	Sterimol/L: 16.4001

Surface and Volume Properties
Accessible surface: 672.205	Positive charged surface: 415.942	Negative charged surface: 247.442	Volume: 399.25
Hydrophobic surface: 619.311	Hydrophilic surface: 52.894

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.