MMsINC Database Search


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MMsINC code: MMs01032401

Type: Neutral
Formula: C₂₂H₂₆N₄O₃

SMILES:

O=C1N(CCC(C)C)C(=O)N(c2ncccc12)CC(=O)Nc1cc(cc(c1)C)C

InChI:

InChI=1/C22H26N4O3/c1-14(2)7-9-25-21(28)18-6-5-8-23-20(18)26(22(25)29)13-19(27)24-17-11-15(3)10-16(4)12-17/h5-6,8,10-12,14H,7,9,13H2,1-4H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.8779 kcal/mol

Physical Properties
Molecular Weight: 394.475 g/mol	logS: -5.28273	SlogP: 3.76544	Reactive groups: 0

Topological Properties
Globularity: 0.0845638	Sterimol/B1: 3.24096	Sterimol/B2: 4.7558	Sterimol/B3: 5.21916
Sterimol/B4: 7.54657	Sterimol/L: 18.4805

Surface and Volume Properties
Accessible surface: 695.205	Positive charged surface: 470.313	Negative charged surface: 224.892	Volume: 385.5
Hydrophobic surface: 554.61	Hydrophilic surface: 140.595

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.