MMsINC Database Search


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MMsINC code: MMs01031086

Type: Neutral
Formula: C₂₃H₂₃N₃O₄

SMILES:

O(C)c1c(OC)cc(NC2N(C(=O)c3c2nccc3)c2ccc(cc2)C)cc1OC

InChI:

InChI=1/C23H23N3O4/c1-14-7-9-16(10-8-14)26-22(20-17(23(26)27)6-5-11-24-20)25-15-12-18(28-2)21(30-4)19(13-15)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)=153.289 kcal/mol

Physical Properties
Molecular Weight: 405.454 g/mol	logS: -4.36265	SlogP: 4.28242	Reactive groups: 0

Topological Properties
Globularity: 0.240569	Sterimol/B1: 2.27916	Sterimol/B2: 4.29081	Sterimol/B3: 6.23584
Sterimol/B4: 11.5212	Sterimol/L: 15.6115

Surface and Volume Properties
Accessible surface: 667.964	Positive charged surface: 496.033	Negative charged surface: 171.93	Volume: 389.25
Hydrophobic surface: 585.487	Hydrophilic surface: 82.477

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.