MMsINC Database Search


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MMsINC code: MMs01941498

Type: Neutral
Formula: C₂₂H₂₄N₄O₃

SMILES:

O(C)c1cc2[nH]c(cc2cc1)C(=O)Nc1ccc(N2CCN(CC2)C(=O)C)cc1

InChI:

InChI=1/C22H24N4O3/c1-15(27)25-9-11-26(12-10-25)18-6-4-17(5-7-18)23-22(28)21-13-16-3-8-19(29-2)14-20(16)24-21/h3-8,13-14,24H,9-12H2,1-2H3,(H,23,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=155.423 kcal/mol

Physical Properties
Molecular Weight: 392.459 g/mol	logS: -3.99826	SlogP: 3.0973	Reactive groups: 0

Topological Properties
Globularity: 0.0220406	Sterimol/B1: 2.30341	Sterimol/B2: 3.75025	Sterimol/B3: 4.5263
Sterimol/B4: 5.28282	Sterimol/L: 23.6047

Surface and Volume Properties
Accessible surface: 679.318	Positive charged surface: 454.645	Negative charged surface: 219.45	Volume: 376
Hydrophobic surface: 551.428	Hydrophilic surface: 127.89

Pharmacophoric Properties
Hydrogen bond donors: 2	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.