MMsINC Database Search


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MMsINC code: MMs00330757

Type: Neutral
Formula: C₂₃H₂₁N₃O₃

SMILES:

O(CCn1c2c(nc1NC(=O)c1ccccc1)cccc2)c1ccccc1OC

InChI:

InChI=1/C23H21N3O3/c1-28-20-13-7-8-14-21(20)29-16-15-26-19-12-6-5-11-18(19)24-23(26)25-22(27)17-9-3-2-4-10-17/h2-14H,15-16H2,1H3,(H,24,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.551 kcal/mol

Physical Properties
Molecular Weight: 387.439 g/mol	logS: -6.16542	SlogP: 4.6426	Reactive groups: 0

Topological Properties
Globularity: 0.109762	Sterimol/B1: 2.56843	Sterimol/B2: 5.61008	Sterimol/B3: 6.96139
Sterimol/B4: 9.95368	Sterimol/L: 15.8475

Surface and Volume Properties
Accessible surface: 690.871	Positive charged surface: 420.802	Negative charged surface: 270.068	Volume: 375
Hydrophobic surface: 617.886	Hydrophilic surface: 72.985

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.