MMsINC Database Search


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MMsINC code: MMs00638016

Type: Neutral
Formula: C₂₅H₂₀N₄O

SMILES:

O=C(Nc1[nH]c2c(n1)cccc2)c1cc(nc2c1cccc2)-c1cc(C)c(cc1)C

InChI:

InChI=1/C25H20N4O/c1-15-11-12-17(13-16(15)2)23-14-19(18-7-3-4-8-20(18)26-23)24(30)29-25-27-21-9-5-6-10-22(21)28-25/h3-14H,1-2H3,(H2,27,28,29,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.16 kcal/mol

Physical Properties
Molecular Weight: 392.462 g/mol	logS: -8.30787	SlogP: 5.64724	Reactive groups: 0

Topological Properties
Globularity: 0.00326081	Sterimol/B1: 2.25466	Sterimol/B2: 2.39499	Sterimol/B3: 2.50941
Sterimol/B4: 11.1673	Sterimol/L: 19.3812

Surface and Volume Properties
Accessible surface: 666.405	Positive charged surface: 365.468	Negative charged surface: 290.895	Volume: 377.875
Hydrophobic surface: 565.816	Hydrophilic surface: 100.589

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.