MMsINC Database Search


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MMsINC code: MMs00957967

Type: Neutral
Formula: C₂₈H₂₃N₃O

SMILES:

O=C1N(C(=Nc2c1cccc2)\C=C/c1ccc(N(C)C)cc1)c1c2c(ccc1)cccc2

InChI:

InChI=1/C28H23N3O/c1-30(2)22-17-14-20(15-18-22)16-19-27-29-25-12-6-5-11-24(25)28(32)31(27)26-13-7-9-21-8-3-4-10-23(21)26/h3-19H,1-2H3/b19-16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=180.08 kcal/mol

Physical Properties
Molecular Weight: 417.512 g/mol	logS: -7.98833	SlogP: 6.3096	Reactive groups: 0

Topological Properties
Globularity: 0.121482	Sterimol/B1: 3.85533	Sterimol/B2: 5.22597	Sterimol/B3: 6.14114
Sterimol/B4: 6.5757	Sterimol/L: 17.2638

Surface and Volume Properties
Accessible surface: 661.247	Positive charged surface: 409.732	Negative charged surface: 246.058	Volume: 415.25
Hydrophobic surface: 632.368	Hydrophilic surface: 28.879

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.