MMsINC Database Search


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MMsINC code: MMs00865884

Type: Neutral
Formula: C₂₅H₂₁N₅

SMILES:

n1ccccc1CNc1ncnc2n(cc(c12)-c1ccccc1)-c1ccc(cc1)C

InChI:

InChI=1/C25H21N5/c1-18-10-12-21(13-11-18)30-16-22(19-7-3-2-4-8-19)23-24(28-17-29-25(23)30)27-15-20-9-5-6-14-26-20/h2-14,16-17H,15H2,1H3,(H,27,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.614 kcal/mol

Physical Properties
Molecular Weight: 391.478 g/mol	logS: -7.20327	SlogP: 5.66942	Reactive groups: 0

Topological Properties
Globularity: 0.0473786	Sterimol/B1: 3.37037	Sterimol/B2: 3.8844	Sterimol/B3: 5.7862
Sterimol/B4: 5.97163	Sterimol/L: 19.4066

Surface and Volume Properties
Accessible surface: 671.398	Positive charged surface: 431.41	Negative charged surface: 234.813	Volume: 389.125
Hydrophobic surface: 588.073	Hydrophilic surface: 83.325

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.