MMsINC Database Search


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MMsINC code: MMs01323756

Type: Neutral
Formula: C₂₃H₂₁N₃O₂

SMILES:

O(CC)c1ccc(cc1OC)C1n2c(nc3c2cccc3)-c2c(N1)cccc2

InChI:

InChI=1/C23H21N3O2/c1-3-28-20-13-12-15(14-21(20)27-2)22-24-17-9-5-4-8-16(17)23-25-18-10-6-7-11-19(18)26(22)23/h4-14,22,24H,3H2,1-2H3/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.709 kcal/mol

Physical Properties
Molecular Weight: 371.44 g/mol	logS: -6.40615	SlogP: 5.1785	Reactive groups: 0

Topological Properties
Globularity: 0.205569	Sterimol/B1: 2.73488	Sterimol/B2: 5.88466	Sterimol/B3: 6.52299
Sterimol/B4: 6.97776	Sterimol/L: 14.3031

Surface and Volume Properties
Accessible surface: 628.867	Positive charged surface: 416.202	Negative charged surface: 212.666	Volume: 362.875
Hydrophobic surface: 544.473	Hydrophilic surface: 84.394

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.