MMsINC Database Search


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MMsINC code: MMs01021684

Type: Neutral
Formula: C₂₅H₁₉N₅O

SMILES:

O=C1N(c2n(-c3c1cccc3)c(nn2)-c1c2c([nH]c1)cccc2)CCc1ccccc1

InChI:

InChI=1/C25H19N5O/c31-24-19-11-5-7-13-22(19)30-23(20-16-26-21-12-6-4-10-18(20)21)27-28-25(30)29(24)15-14-17-8-2-1-3-9-17/h1-13,16,26H,14-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.143 kcal/mol

Physical Properties
Molecular Weight: 405.461 g/mol	logS: -7.32642	SlogP: 4.61847	Reactive groups: 0

Topological Properties
Globularity: 0.0451891	Sterimol/B1: 3.6066	Sterimol/B2: 3.71862	Sterimol/B3: 3.82809
Sterimol/B4: 8.52021	Sterimol/L: 18.6962

Surface and Volume Properties
Accessible surface: 669.589	Positive charged surface: 353.95	Negative charged surface: 311.056	Volume: 385.375
Hydrophobic surface: 559.699	Hydrophilic surface: 109.89

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: 0

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Ions/Tautomers related molecules: no related molecules available.