MMsINC Database Search


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MMsINC code: MMs01017121

Type: Neutral
Formula: C₂₀H₂₆N₄O₂

SMILES:

O(CCCC)c1ccc(NC(=O)C2CCN(CC2)c2nccnc2)cc1

InChI:

InChI=1/C20H26N4O2/c1-2-3-14-26-18-6-4-17(5-7-18)23-20(25)16-8-12-24(13-9-16)19-15-21-10-11-22-19/h4-7,10-11,15-16H,2-3,8-9,12-14H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.291 kcal/mol

Physical Properties
Molecular Weight: 354.454 g/mol	logS: -2.50714	SlogP: 3.5106	Reactive groups: 0

Topological Properties
Globularity: 0.0228586	Sterimol/B1: 3.28793	Sterimol/B2: 3.35728	Sterimol/B3: 3.36152
Sterimol/B4: 3.85172	Sterimol/L: 24.0052

Surface and Volume Properties
Accessible surface: 665.332	Positive charged surface: 518.122	Negative charged surface: 147.211	Volume: 356.625
Hydrophobic surface: 562.468	Hydrophilic surface: 102.864

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.