MMsINC Database Search


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MMsINC code: MMs00966488

Type: Neutral
Formula: C₂₃H₂₃N₃O₄

SMILES:

O(C)c1c(OC)cc(NC2N(C(=O)c3c2cccc3)c2ncc(cc2)C)cc1OC

InChI:

InChI=1/C23H23N3O4/c1-14-9-10-20(24-13-14)26-22(16-7-5-6-8-17(16)23(26)27)25-15-11-18(28-2)21(30-4)19(12-15)29-3/h5-13,22,25H,1-4H3/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.169 kcal/mol

Physical Properties
Molecular Weight: 405.454 g/mol	logS: -4.20754	SlogP: 4.28242	Reactive groups: 0

Topological Properties
Globularity: 0.225503	Sterimol/B1: 2.0918	Sterimol/B2: 4.81088	Sterimol/B3: 5.98439
Sterimol/B4: 11.3194	Sterimol/L: 15.8225

Surface and Volume Properties
Accessible surface: 675.431	Positive charged surface: 491.884	Negative charged surface: 183.547	Volume: 388.75
Hydrophobic surface: 591.744	Hydrophilic surface: 83.687

Pharmacophoric Properties
Hydrogen bond donors: 1	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.