MMsINC Database Search


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MMsINC code: MMs00955144

Type: Neutral
Formula: C₂₃H₂₃N₃O₃

SMILES:

O(C)c1ccc(cc1)CNC(=O)C=1c2c(n(c3c2cccc3)C)C(=O)N(C=1)CC

InChI:

InChI=1/C23H23N3O3/c1-4-26-14-18(22(27)24-13-15-9-11-16(29-3)12-10-15)20-17-7-5-6-8-19(17)25(2)21(20)23(26)28/h5-12,14H,4,13H2,1-3H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.872 kcal/mol

Physical Properties
Molecular Weight: 389.455 g/mol	logS: -4.48447	SlogP: 3.9455	Reactive groups: 0

Topological Properties
Globularity: 0.0423461	Sterimol/B1: 2.49741	Sterimol/B2: 2.63446	Sterimol/B3: 4.67267
Sterimol/B4: 10.5244	Sterimol/L: 18.7023

Surface and Volume Properties
Accessible surface: 669.788	Positive charged surface: 448.605	Negative charged surface: 216.261	Volume: 378.125
Hydrophobic surface: 575.234	Hydrophilic surface: 94.554

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.