MMsINC Database Search


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MMsINC code: MMs03257154

Type: Neutral
Formula: C₂₂H₁₇N₃O₃

SMILES:

O1c2cc(ccc2OC1)C(Nc1ccncc1)c1ccc2c(nccc2)c1O

InChI:

InChI=1/C22H17N3O3/c26-22-17(5-3-14-2-1-9-24-21(14)22)20(25-16-7-10-23-11-8-16)15-4-6-18-19(12-15)28-13-27-18/h1-12,20,26H,13H2,(H,23,25)/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.198 kcal/mol

Physical Properties
Molecular Weight: 371.396 g/mol	logS: -3.64069	SlogP: 4.3611	Reactive groups: 0

Topological Properties
Globularity: 0.212527	Sterimol/B1: 2.30862	Sterimol/B2: 4.03928	Sterimol/B3: 4.20353
Sterimol/B4: 11.3553	Sterimol/L: 14.5346

Surface and Volume Properties
Accessible surface: 607.872	Positive charged surface: 412.344	Negative charged surface: 189.962	Volume: 344.25
Hydrophobic surface: 480.09	Hydrophilic surface: 127.782

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.