MMsINC Database Search


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MMsINC code: MMs00939780

Type: Neutral
Formula: C₂₇H₂₄N₄O

SMILES:

O(C)c1ccc(-n2cc(c3c2ncnc3Nc2cc(cc(c2)C)C)-c2ccccc2)cc1

InChI:

InChI=1/C27H24N4O/c1-18-13-19(2)15-21(14-18)30-26-25-24(20-7-5-4-6-8-20)16-31(27(25)29-17-28-26)22-9-11-23(32-3)12-10-22/h4-17H,1-3H3,(H,28,29,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.502 kcal/mol

Physical Properties
Molecular Weight: 420.516 g/mol	logS: -8.88875	SlogP: 6.45654	Reactive groups: 0

Topological Properties
Globularity: 0.0515833	Sterimol/B1: 2.51114	Sterimol/B2: 5.33787	Sterimol/B3: 5.65448
Sterimol/B4: 7.597	Sterimol/L: 20.1544

Surface and Volume Properties
Accessible surface: 723.078	Positive charged surface: 468.611	Negative charged surface: 249.736	Volume: 421.125
Hydrophobic surface: 657.568	Hydrophilic surface: 65.51

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.