MMsINC Database Search


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MMsINC code: MMs00947237

Type: Neutral
Formula: C₂₄H₂₉N₃O₄

SMILES:

O(C)c1c(OC)cc(cc1OC)C(=O)Nc1cc2c(nc(N(CC)CC)cc2C)cc1

InChI:

InChI=1/C24H29N3O4/c1-7-27(8-2)22-11-15(3)18-14-17(9-10-19(18)26-22)25-24(28)16-12-20(29-4)23(31-6)21(13-16)30-5/h9-14H,7-8H2,1-6H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.782 kcal/mol

Physical Properties
Molecular Weight: 423.513 g/mol	logS: -5.46156	SlogP: 4.66752	Reactive groups: 0

Topological Properties
Globularity: 0.0234117	Sterimol/B1: 2.47329	Sterimol/B2: 3.8919	Sterimol/B3: 4.08651
Sterimol/B4: 7.7973	Sterimol/L: 20.4703

Surface and Volume Properties
Accessible surface: 746.752	Positive charged surface: 565.078	Negative charged surface: 176.779	Volume: 422
Hydrophobic surface: 616.108	Hydrophilic surface: 130.644

Pharmacophoric Properties
Hydrogen bond donors: 1	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.