MMsINC Database Search


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MMsINC code: MMs00885313

Type: Neutral
Formula: C₂₅H₂₀N₄O

SMILES:

O(C)c1ccccc1Nc1ncnc2n(cc(c12)-c1ccccc1)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.604 kcal/mol

Physical Properties
Molecular Weight: 392.462 g/mol	logS: -7.94091	SlogP: 5.8397	Reactive groups: 0

Topological Properties
Globularity: 0.0582052	Sterimol/B1: 2.23729	Sterimol/B2: 4.84294	Sterimol/B3: 5.87161
Sterimol/B4: 6.61063	Sterimol/L: 17.2147

Surface and Volume Properties
Accessible surface: 657.122	Positive charged surface: 418.462	Negative charged surface: 233.887	Volume: 387.375
Hydrophobic surface: 596.586	Hydrophilic surface: 60.536

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.