MMsINC Database Search


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MMsINC code: MMs00250491

Type: Neutral
Formula: C₂₃H₂₈N₄O₃

SMILES:

O1CCN(CC1)C(=O)N1CCC(NC(=O)Nc2ccccc2-c2ccccc2)CC1

InChI:

InChI=1/C23H28N4O3/c28-22(25-21-9-5-4-8-20(21)18-6-2-1-3-7-18)24-19-10-12-26(13-11-19)23(29)27-14-16-30-17-15-27/h1-9,19H,10-17H2,(H2,24,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.188 kcal/mol

Physical Properties
Molecular Weight: 408.502 g/mol	logS: -4.50024	SlogP: 3.3917	Reactive groups: 0

Topological Properties
Globularity: 0.0403915	Sterimol/B1: 2.55499	Sterimol/B2: 3.43786	Sterimol/B3: 4.36773
Sterimol/B4: 9.52356	Sterimol/L: 19.2539

Surface and Volume Properties
Accessible surface: 694.231	Positive charged surface: 492.171	Negative charged surface: 198.336	Volume: 395.125
Hydrophobic surface: 608.841	Hydrophilic surface: 85.39

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.