MMsINC Database Search


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MMsINC code: MMs00655734

Type: Neutral
Formula: C₂₃H₂₁N₃O₃

SMILES:

O(C)c1cc(ccc1OC)C(=O)Nc1cc(ccc1)-c1[nH]c2c(n1)cc(cc2)C

InChI:

InChI=1/C23H21N3O3/c1-14-7-9-18-19(11-14)26-22(25-18)15-5-4-6-17(12-15)24-23(27)16-8-10-20(28-2)21(13-16)29-3/h4-13H,1-3H3,(H,24,27)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.602 kcal/mol

Physical Properties
Molecular Weight: 387.439 g/mol	logS: -7.03491	SlogP: 4.80782	Reactive groups: 0

Topological Properties
Globularity: 0.0272324	Sterimol/B1: 2.60455	Sterimol/B2: 2.97585	Sterimol/B3: 4.54584
Sterimol/B4: 10.3629	Sterimol/L: 20.052

Surface and Volume Properties
Accessible surface: 686.193	Positive charged surface: 452.914	Negative charged surface: 233.279	Volume: 374
Hydrophobic surface: 597.663	Hydrophilic surface: 88.53

Pharmacophoric Properties
Hydrogen bond donors: 3	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.