MMsINC Database Search


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MMsINC code: MMs00659776

Type: Neutral
Formula: C₂₇H₂₁N₃O₂

SMILES:

o1c2cccnc2nc1-c1cc(NC(=O)C(c2ccccc2)c2ccccc2)c(cc1)C

InChI:

InChI=1/C27H21N3O2/c1-18-14-15-21(27-30-25-23(32-27)13-8-16-28-25)17-22(18)29-26(31)24(19-9-4-2-5-10-19)20-11-6-3-7-12-20/h2-17,24H,1H3,(H,29,31)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.645 kcal/mol

Physical Properties
Molecular Weight: 419.484 g/mol	logS: -8.98642	SlogP: 5.96882	Reactive groups: 0

Topological Properties
Globularity: 0.0630612	Sterimol/B1: 2.33741	Sterimol/B2: 3.52835	Sterimol/B3: 4.69205
Sterimol/B4: 11.3471	Sterimol/L: 18.3925

Surface and Volume Properties
Accessible surface: 713.926	Positive charged surface: 419.27	Negative charged surface: 294.656	Volume: 408.375
Hydrophobic surface: 634.982	Hydrophilic surface: 78.944

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.