MMsINC Database Search


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MMsINC code: MMs01792887

Type: Neutral
Formula: C₂₅H₂₀N₄O

SMILES:

O=C(NCc1ccncc1)c1nc(c2[nH]c3c(c2c1)cccc3)-c1ccc(cc1)C

InChI:

InChI=1/C25H20N4O/c1-16-6-8-18(9-7-16)23-24-20(19-4-2-3-5-21(19)28-24)14-22(29-23)25(30)27-15-17-10-12-26-13-11-17/h2-14,28H,15H2,1H3,(H,27,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.909 kcal/mol

Physical Properties
Molecular Weight: 392.462 g/mol	logS: -5.94123	SlogP: 5.28292	Reactive groups: 0

Topological Properties
Globularity: 0.041917	Sterimol/B1: 1.969	Sterimol/B2: 3.52874	Sterimol/B3: 3.71636
Sterimol/B4: 11.7738	Sterimol/L: 17.9856

Surface and Volume Properties
Accessible surface: 693.863	Positive charged surface: 410.79	Negative charged surface: 266.106	Volume: 382.25
Hydrophobic surface: 604.723	Hydrophilic surface: 89.14

Pharmacophoric Properties
Hydrogen bond donors: 2	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.