MMsINC Database Search


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MMsINC code: MMs03613278

Type: Neutral
Formula: C₂₄H₂₁N₃O₃

SMILES:

O(C(=O)c1ccc(cc1)Cn1nnc2c1cccc2)CC(=O)c1cc(C)c(cc1)C

InChI:

InChI=1/C24H21N3O3/c1-16-7-10-20(13-17(16)2)23(28)15-30-24(29)19-11-8-18(9-12-19)14-27-22-6-4-3-5-21(22)25-26-27/h3-13H,14-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.494 kcal/mol

Physical Properties
Molecular Weight: 399.45 g/mol	logS: -6.24739	SlogP: 4.40254	Reactive groups: 0

Topological Properties
Globularity: 0.0309131	Sterimol/B1: 3.49103	Sterimol/B2: 4.2769	Sterimol/B3: 5.33302
Sterimol/B4: 5.4406	Sterimol/L: 20.3734

Surface and Volume Properties
Accessible surface: 699.906	Positive charged surface: 373.938	Negative charged surface: 325.968	Volume: 385.125
Hydrophobic surface: 558.298	Hydrophilic surface: 141.608

Pharmacophoric Properties
Hydrogen bond donors: 0	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.