MMsINC Database Search


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MMsINC code: MMs00313443

Type: Neutral
Formula: C₂₃H₂₁N₃O₂

SMILES:

O(CC)c1ccc(cc1)C(Nc1ncccc1)c1ccc2c(nccc2)c1O

InChI:

InChI=1/C23H21N3O2/c1-2-28-18-11-8-17(9-12-18)21(26-20-7-3-4-14-24-20)19-13-10-16-6-5-15-25-22(16)23(19)27/h3-15,21,27H,2H2,1H3,(H,24,26)/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.664 kcal/mol

Physical Properties
Molecular Weight: 371.44 g/mol	logS: -4.37444	SlogP: 5.0311	Reactive groups: 0

Topological Properties
Globularity: 0.141504	Sterimol/B1: 4.07497	Sterimol/B2: 4.53551	Sterimol/B3: 6.91883
Sterimol/B4: 7.1645	Sterimol/L: 15.8129

Surface and Volume Properties
Accessible surface: 646.866	Positive charged surface: 420.724	Negative charged surface: 220.733	Volume: 366
Hydrophobic surface: 540.347	Hydrophilic surface: 106.519

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: 1

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Ions/Tautomers related molecules: no related molecules available.