MMsINC Database Search


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MMsINC code: MMs00333839

Type: Neutral
Formula: C₂₂H₂₆N₄O₃

SMILES:

O=C(N1CCN(CC1)CCNC(=O)C(=O)Nc1ccc(cc1)C)c1ccccc1

InChI:

InChI=1/C22H26N4O3/c1-17-7-9-19(10-8-17)24-21(28)20(27)23-11-12-25-13-15-26(16-14-25)22(29)18-5-3-2-4-6-18/h2-10H,11-16H2,1H3,(H,23,27)(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.23 kcal/mol

Physical Properties
Molecular Weight: 394.475 g/mol	logS: -4.11467	SlogP: 1.50772	Reactive groups: 0

Topological Properties
Globularity: 0.0396685	Sterimol/B1: 2.83277	Sterimol/B2: 4.96657	Sterimol/B3: 4.98955
Sterimol/B4: 5.61414	Sterimol/L: 22.0514

Surface and Volume Properties
Accessible surface: 722.481	Positive charged surface: 471.178	Negative charged surface: 251.303	Volume: 385.75
Hydrophobic surface: 586.972	Hydrophilic surface: 135.509

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00333840
ASINEX-ZINC04412525