MMsINC Database Search


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MMsINC code: MMs00249147

Type: Neutral
Formula: C₂₄H₂₁N₃O₃

SMILES:

O(C)c1cc2NC(=O)C(=Cc2cc1)CN(C(=O)c1ccccc1)Cc1cccnc1

InChI:

InChI=1/C24H21N3O3/c1-30-21-10-9-19-12-20(23(28)26-22(19)13-21)16-27(15-17-6-5-11-25-14-17)24(29)18-7-3-2-4-8-18/h2-14H,15-16H2,1H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.243 kcal/mol

Physical Properties
Molecular Weight: 399.45 g/mol	logS: -4.6194	SlogP: 4.0347	Reactive groups: 0

Topological Properties
Globularity: 0.0653538	Sterimol/B1: 3.04088	Sterimol/B2: 4.18799	Sterimol/B3: 6.42819
Sterimol/B4: 6.81831	Sterimol/L: 17.6728

Surface and Volume Properties
Accessible surface: 648.106	Positive charged surface: 421.929	Negative charged surface: 226.177	Volume: 380.625
Hydrophobic surface: 538.701	Hydrophilic surface: 109.405

Pharmacophoric Properties
Hydrogen bond donors: 1	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.