MMsINC Database Search


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MMsINC code: MMs01845074

Type: Neutral
Formula: C₂₁H₂₄N₄O₃

SMILES:

O(c1nc(ncc1C(OCC)=O)-n1nc(cc1C)C)c1ccc(cc1)CCC

InChI:

InChI=1/C21H24N4O3/c1-5-7-16-8-10-17(11-9-16)28-19-18(20(26)27-6-2)13-22-21(23-19)25-15(4)12-14(3)24-25/h8-13H,5-7H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.1457 kcal/mol

Physical Properties
Molecular Weight: 380.448 g/mol	logS: -5.97744	SlogP: 4.20061	Reactive groups: 0

Topological Properties
Globularity: 0.0390801	Sterimol/B1: 3.10838	Sterimol/B2: 3.7576	Sterimol/B3: 4.06866
Sterimol/B4: 9.77861	Sterimol/L: 17.9756

Surface and Volume Properties
Accessible surface: 716.215	Positive charged surface: 504.253	Negative charged surface: 211.963	Volume: 374.375
Hydrophobic surface: 596.607	Hydrophilic surface: 119.608

Pharmacophoric Properties
Hydrogen bond donors: 0	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.