MMsINC Database Search


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MMsINC code: MMs01168049

Type: Neutral
Formula: C₂₁H₂₈N₄O₂

SMILES:

O=C(N(CCc1ccccc1)CCC(=O)NCCCC)c1ncc(nc1)C

InChI:

InChI=1/C21H28N4O2/c1-3-4-12-22-20(26)11-14-25(13-10-18-8-6-5-7-9-18)21(27)19-16-23-17(2)15-24-19/h5-9,15-16H,3-4,10-14H2,1-2H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.443 kcal/mol

Physical Properties
Molecular Weight: 368.481 g/mol	logS: -2.30311	SlogP: 2.77629	Reactive groups: 0

Topological Properties
Globularity: 0.036337	Sterimol/B1: 2.19139	Sterimol/B2: 2.67671	Sterimol/B3: 4.04664
Sterimol/B4: 10.8093	Sterimol/L: 19.1708

Surface and Volume Properties
Accessible surface: 693.374	Positive charged surface: 488.506	Negative charged surface: 204.868	Volume: 380.125
Hydrophobic surface: 585.907	Hydrophilic surface: 107.467

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.