MMsINC Database Search


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MMsINC code: MMs01017968

Type: Neutral
Formula: C₂₇H₂₃N₃O₂

SMILES:

o1c(nc(CN2c3c(cccc3)C(=NCC2=O)c2ccccc2)c1C)-c1ccc(cc1)C

InChI:

InChI=1/C27H23N3O2/c1-18-12-14-21(15-13-18)27-29-23(19(2)32-27)17-30-24-11-7-6-10-22(24)26(28-16-25(30)31)20-8-4-3-5-9-20/h3-15H,16-17H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.862 kcal/mol

Physical Properties
Molecular Weight: 421.5 g/mol	logS: -8.00572	SlogP: 5.60904	Reactive groups: 0

Topological Properties
Globularity: 0.307267	Sterimol/B1: 5.01311	Sterimol/B2: 5.74247	Sterimol/B3: 6.14613
Sterimol/B4: 6.533	Sterimol/L: 15.4797

Surface and Volume Properties
Accessible surface: 680.057	Positive charged surface: 411.662	Negative charged surface: 268.395	Volume: 414
Hydrophobic surface: 625.028	Hydrophilic surface: 55.029

Pharmacophoric Properties
Hydrogen bond donors: 0	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.