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MMsINC code: MMs01143338

Type: Neutral
Formula: C₂₁H₂₈N₄O₂

SMILES:

O=C(N(CCc1ccccc1)CCC(=O)NCCC(C)C)c1nccnc1

InChI:

InChI=1/C21H28N4O2/c1-17(2)8-11-24-20(26)10-15-25(14-9-18-6-4-3-5-7-18)21(27)19-16-22-12-13-23-19/h3-7,12-13,16-17H,8-11,14-15H2,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.4561 kcal/mol

Physical Properties
Molecular Weight: 368.481 g/mol	logS: -2.50494	SlogP: 2.71387	Reactive groups: 0

Topological Properties
Globularity: 0.0358124	Sterimol/B1: 2.55164	Sterimol/B2: 3.54648	Sterimol/B3: 3.92255
Sterimol/B4: 9.99233	Sterimol/L: 19.3886

Surface and Volume Properties
Accessible surface: 679.521	Positive charged surface: 484.918	Negative charged surface: 194.603	Volume: 378.75
Hydrophobic surface: 549.705	Hydrophilic surface: 129.816

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.