MMsINC Database Search


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MMsINC code: MMs00429751

Type: Neutral
Formula: C₂₄H₂₃N₃O₄

SMILES:

O(Cc1ccccc1)c1ccc(NC(=O)Cn2c3c(n(cc3)C)cc2C(OC)=O)cc1

InChI:

InChI=1/C24H23N3O4/c1-26-13-12-20-21(26)14-22(24(29)30-2)27(20)15-23(28)25-18-8-10-19(11-9-18)31-16-17-6-4-3-5-7-17/h3-14H,15-16H2,1-2H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.932 kcal/mol

Physical Properties
Molecular Weight: 417.465 g/mol	logS: -4.22418	SlogP: 4.8761	Reactive groups: 0

Topological Properties
Globularity: 0.0588506	Sterimol/B1: 2.47563	Sterimol/B2: 2.55271	Sterimol/B3: 5.71968
Sterimol/B4: 9.54472	Sterimol/L: 21.0068

Surface and Volume Properties
Accessible surface: 737.694	Positive charged surface: 475.298	Negative charged surface: 262.396	Volume: 402.125
Hydrophobic surface: 640.406	Hydrophilic surface: 97.288

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.