MMsINC Database Search


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MMsINC code: MMs00962101

Type: Neutral
Formula: C₂₄H₂₄N₄O₂

SMILES:

O(C)c1ccc(cc1)Cn1c2ncccc2nc1CCC(=O)Nc1ccc(cc1)C

InChI:

InChI=1/C24H24N4O2/c1-17-5-9-19(10-6-17)26-23(29)14-13-22-27-21-4-3-15-25-24(21)28(22)16-18-7-11-20(30-2)12-8-18/h3-12,15H,13-14,16H2,1-2H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.5214 kcal/mol

Physical Properties
Molecular Weight: 400.482 g/mol	logS: -5.71491	SlogP: 4.63429	Reactive groups: 0

Topological Properties
Globularity: 0.0479926	Sterimol/B1: 3.19885	Sterimol/B2: 4.26493	Sterimol/B3: 5.15601
Sterimol/B4: 8.03539	Sterimol/L: 19.1319

Surface and Volume Properties
Accessible surface: 721.046	Positive charged surface: 482.707	Negative charged surface: 238.339	Volume: 396.25
Hydrophobic surface: 632.158	Hydrophilic surface: 88.888

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.