MMsINC Database Search


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MMsINC code: MMs01029931

Type: Neutral
Formula: C₂₃H₂₅N₃O₃

SMILES:

O(C(=O)c1c(C)c(n(CC(=O)NCc2ncccc2)c1C)-c1ccccc1)CC

InChI:

InChI=1/C23H25N3O3/c1-4-29-23(28)21-16(2)22(18-10-6-5-7-11-18)26(17(21)3)15-20(27)25-14-19-12-8-9-13-24-19/h5-13H,4,14-15H2,1-3H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2033 kcal/mol

Physical Properties
Molecular Weight: 391.471 g/mol	logS: -4.13534	SlogP: 4.19284	Reactive groups: 0

Topological Properties
Globularity: 0.0680218	Sterimol/B1: 2.23976	Sterimol/B2: 2.30573	Sterimol/B3: 5.913
Sterimol/B4: 10.3658	Sterimol/L: 18.6582

Surface and Volume Properties
Accessible surface: 705.491	Positive charged surface: 443.436	Negative charged surface: 262.055	Volume: 389.125
Hydrophobic surface: 596.177	Hydrophilic surface: 109.314

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.