MMsINC Database Search


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MMsINC code: MMs01948658

Type: Neutral
Formula: C₂₃H₂₁N₃O₄

SMILES:

O(C)c1ccc(Nc2c3c(c(N)c(NCCO)c2)C(=O)c2c(cccc2)C3=O)cc1

InChI:

InChI=1/C23H21N3O4/c1-30-14-8-6-13(7-9-14)26-17-12-18(25-10-11-27)21(24)20-19(17)22(28)15-4-2-3-5-16(15)23(20)29/h2-9,12,25-27H,10-11,24H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=159.966 kcal/mol

Physical Properties
Molecular Weight: 403.438 g/mol	logS: -4.8705	SlogP: 3.2006	Reactive groups: 0

Topological Properties
Globularity: 0.140658	Sterimol/B1: 1.969	Sterimol/B2: 2.089	Sterimol/B3: 6.66965
Sterimol/B4: 11.098	Sterimol/L: 15.5097

Surface and Volume Properties
Accessible surface: 660.575	Positive charged surface: 463.692	Negative charged surface: 196.884	Volume: 373
Hydrophobic surface: 482.619	Hydrophilic surface: 177.956

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.