MMsINC Database Search


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MMsINC code: MMs00537326

Type: Neutral
Formula: C₂₇H₂₃N₃

SMILES:

n1(c2c(cc(cc2)\C=N\c2ccc(Nc3ccccc3)cc2)c2c1cccc2)CC

InChI:

InChI=1/C27H23N3/c1-2-30-26-11-7-6-10-24(26)25-18-20(12-17-27(25)30)19-28-21-13-15-23(16-14-21)29-22-8-4-3-5-9-22/h3-19,29H,2H2,1H3/b28-19+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.361 kcal/mol

Physical Properties
Molecular Weight: 389.502 g/mol	logS: -7.28774	SlogP: 7.575	Reactive groups: 0

Topological Properties
Globularity: 0.0376538	Sterimol/B1: 2.38001	Sterimol/B2: 3.5337	Sterimol/B3: 5.18085
Sterimol/B4: 8.32228	Sterimol/L: 21.8514

Surface and Volume Properties
Accessible surface: 710.404	Positive charged surface: 409.488	Negative charged surface: 290.171	Volume: 401.875
Hydrophobic surface: 651.515	Hydrophilic surface: 58.889

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.