MMsINC Database Search


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MMsINC code: MMs00975546

Type: Neutral
Formula: C₂₇H₂₅N₃

SMILES:

n1n(c2c(cnc3c2cccc3)c1-c1ccc(cc1)C)-c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C27H25N3/c1-18-9-11-19(12-10-18)25-23-17-28-24-8-6-5-7-22(24)26(23)30(29-25)21-15-13-20(14-16-21)27(2,3)4/h5-17H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=158.251 kcal/mol

Physical Properties
Molecular Weight: 391.518 g/mol	logS: -8.86269	SlogP: 6.84662	Reactive groups: 0

Topological Properties
Globularity: 0.0394257	Sterimol/B1: 2.66807	Sterimol/B2: 3.58581	Sterimol/B3: 3.58703
Sterimol/B4: 9.83886	Sterimol/L: 18.6267

Surface and Volume Properties
Accessible surface: 680.911	Positive charged surface: 401.952	Negative charged surface: 269.663	Volume: 402.625
Hydrophobic surface: 594.953	Hydrophilic surface: 85.958

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.