MMsINC Database Search


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MMsINC code: MMs03903727

Type: Neutral
Formula: C₂₇H₂₀N₄O

SMILES:

O=C(Nc1ncccc1)c1ccc(-n2nc(cc2-c2ccccc2)-c2ccccc2)cc1

InChI:

InChI=1/C27H20N4O/c32-27(29-26-13-7-8-18-28-26)22-14-16-23(17-15-22)31-25(21-11-5-2-6-12-21)19-24(30-31)20-9-3-1-4-10-20/h1-19H,(H,28,29,32)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.755 kcal/mol

Physical Properties
Molecular Weight: 416.484 g/mol	logS: -7.35226	SlogP: 5.8536	Reactive groups: 0

Topological Properties
Globularity: 0.0195765	Sterimol/B1: 2.99624	Sterimol/B2: 3.09399	Sterimol/B3: 3.10695
Sterimol/B4: 10.8865	Sterimol/L: 21.1142

Surface and Volume Properties
Accessible surface: 716.721	Positive charged surface: 398.709	Negative charged surface: 318.011	Volume: 406.125
Hydrophobic surface: 640.57	Hydrophilic surface: 76.151

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.