MMsINC Database Search


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MMsINC code: MMs01863169

Type: Neutral
Formula: C₂₁H₂₈N₄O₃

SMILES:

o1c2c(ncnc2N(CC(O)C)CC(O)C)c2c3c(CCC3)c(nc12)C(C)C

InChI:

InChI=1/C21H28N4O3/c1-11(2)17-15-7-5-6-14(15)16-18-19(28-21(16)24-17)20(23-10-22-18)25(8-12(3)26)9-13(4)27/h10-13,26-27H,5-9H2,1-4H3/t12-,13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.081 kcal/mol

Physical Properties
Molecular Weight: 384.48 g/mol	logS: -5.30742	SlogP: 2.95104	Reactive groups: 0

Topological Properties
Globularity: 0.10502	Sterimol/B1: 2.1266	Sterimol/B2: 3.7276	Sterimol/B3: 6.2459
Sterimol/B4: 7.45988	Sterimol/L: 15.4018

Surface and Volume Properties
Accessible surface: 674.98	Positive charged surface: 522.011	Negative charged surface: 147.874	Volume: 376
Hydrophobic surface: 442.658	Hydrophilic surface: 232.322

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.