MMsINC Database Search


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MMsINC code: MMs02586437

Type: Neutral
Formula: C₂₃H₁₉N₃O₃

SMILES:

Oc1c2ncccc2ccc1C(Nc1cc(ccc1)C(OC)=O)c1cccnc1

InChI:

InChI=1/C23H19N3O3/c1-29-23(28)16-5-2-8-18(13-16)26-20(17-7-3-11-24-14-17)19-10-9-15-6-4-12-25-21(15)22(19)27/h2-14,20,26-27H,1H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.694 kcal/mol

Physical Properties
Molecular Weight: 385.423 g/mol	logS: -4.06732	SlogP: 4.419	Reactive groups: 0

Topological Properties
Globularity: 0.0961082	Sterimol/B1: 2.85769	Sterimol/B2: 4.15715	Sterimol/B3: 4.25424
Sterimol/B4: 8.43235	Sterimol/L: 18.8911

Surface and Volume Properties
Accessible surface: 647.088	Positive charged surface: 428.918	Negative charged surface: 212.762	Volume: 367.5
Hydrophobic surface: 537.948	Hydrophilic surface: 109.14

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.