MMsINC Database Search


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MMsINC code: MMs01058995

Type: Neutral
Formula: C₂₄H₂₂N₄O₃

SMILES:

O1c2cc(ccc2OC1)CNC(=O)Cc1ccc(-n2c3ncccc3nc2CC)cc1

InChI:

InChI=1/C24H22N4O3/c1-2-22-27-19-4-3-11-25-24(19)28(22)18-8-5-16(6-9-18)13-23(29)26-14-17-7-10-20-21(12-17)31-15-30-20/h3-12H,2,13-15H2,1H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.936 kcal/mol

Physical Properties
Molecular Weight: 414.465 g/mol	logS: -5.62603	SlogP: 3.83684	Reactive groups: 0

Topological Properties
Globularity: 0.0379493	Sterimol/B1: 2.56486	Sterimol/B2: 3.06304	Sterimol/B3: 4.36532
Sterimol/B4: 9.00976	Sterimol/L: 21.7578

Surface and Volume Properties
Accessible surface: 717.985	Positive charged surface: 496.485	Negative charged surface: 221.501	Volume: 393.75
Hydrophobic surface: 560.643	Hydrophilic surface: 157.342

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.