MMsINC Database Search


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MMsINC code: MMs00964480

Type: Neutral
Formula: C₂₃H₂₀N₄O

SMILES:

O=C(NCc1cccnc1)c1cc(nc2c1cccc2)Nc1ccccc1C

InChI:

InChI=1/C23H20N4O/c1-16-7-2-4-10-20(16)26-22-13-19(18-9-3-5-11-21(18)27-22)23(28)25-15-17-8-6-12-24-14-17/h2-14H,15H2,1H3,(H,25,28)(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.946 kcal/mol

Physical Properties
Molecular Weight: 368.44 g/mol	logS: -4.72136	SlogP: 4.87822	Reactive groups: 0

Topological Properties
Globularity: 0.0443406	Sterimol/B1: 2.17931	Sterimol/B2: 2.69399	Sterimol/B3: 4.66664
Sterimol/B4: 11.1576	Sterimol/L: 16.942

Surface and Volume Properties
Accessible surface: 651.588	Positive charged surface: 405.268	Negative charged surface: 241.452	Volume: 362.125
Hydrophobic surface: 570.255	Hydrophilic surface: 81.333

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.