MMsINC Database Search


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MMsINC code: MMs03241454

Type: Neutral
Formula: C₂₇H₂₄N₄

SMILES:

n1nn(c2c1cccc2)C(C(Nc1ccccc1)c1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C27H24N4/c1-20-16-18-22(19-17-20)27(31-25-15-9-8-14-24(25)29-30-31)26(21-10-4-2-5-11-21)28-23-12-6-3-7-13-23/h2-19,26-28H,1H3/t26-,27+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=175.748 kcal/mol

Physical Properties
Molecular Weight: 404.517 g/mol	logS: -6.65119	SlogP: 6.37352	Reactive groups: 0

Topological Properties
Globularity: 0.314233	Sterimol/B1: 3.45564	Sterimol/B2: 4.67704	Sterimol/B3: 6.71379
Sterimol/B4: 9.18684	Sterimol/L: 15.7277

Surface and Volume Properties
Accessible surface: 670.714	Positive charged surface: 372.562	Negative charged surface: 298.153	Volume: 406.875
Hydrophobic surface: 638.545	Hydrophilic surface: 32.169

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.