MMsINC Database Search


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MMsINC code: MMs01236416

Type: Neutral
Formula: C₂₃H₂₁N₃O₂

SMILES:

O(CC)c1ccc(NC(c2ccc3c(nccc3)c2O)c2ncccc2)cc1

InChI:

InChI=1/C23H21N3O2/c1-2-28-18-11-9-17(10-12-18)26-22(20-7-3-4-14-24-20)19-13-8-16-6-5-15-25-21(16)23(19)27/h3-15,22,26-27H,2H2,1H3/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.205 kcal/mol

Physical Properties
Molecular Weight: 371.44 g/mol	logS: -4.2161	SlogP: 5.0311	Reactive groups: 0

Topological Properties
Globularity: 0.113502	Sterimol/B1: 2.68089	Sterimol/B2: 3.18071	Sterimol/B3: 5.32757
Sterimol/B4: 8.15455	Sterimol/L: 18.8691

Surface and Volume Properties
Accessible surface: 657.119	Positive charged surface: 428.676	Negative charged surface: 223.09	Volume: 363
Hydrophobic surface: 563.418	Hydrophilic surface: 93.701

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.