MMsINC Database Search


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MMsINC code: MMs01592566

Type: Neutral
Formula: C₂₃H₂₂N₂O₃

SMILES:

O(C)c1cc(ccc1)\C=C\1/c2nc3c(cccc3)c(c2CN(C/1)CC)C(O)=O

InChI:

InChI=1/C23H22N2O3/c1-3-25-13-16(11-15-7-6-8-17(12-15)28-2)22-19(14-25)21(23(26)27)18-9-4-5-10-20(18)24-22/h4-12H,3,13-14H2,1-2H3,(H,26,27)/b16-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.557 kcal/mol

Physical Properties
Molecular Weight: 374.44 g/mol	logS: -4.75049	SlogP: 4.5841	Reactive groups: 0

Topological Properties
Globularity: 0.059779	Sterimol/B1: 2.42757	Sterimol/B2: 2.51037	Sterimol/B3: 5.11344
Sterimol/B4: 8.49259	Sterimol/L: 17.0413

Surface and Volume Properties
Accessible surface: 640.865	Positive charged surface: 401.649	Negative charged surface: 233.251	Volume: 363.25
Hydrophobic surface: 501.29	Hydrophilic surface: 139.575

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.