MMsINC Database Search


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MMsINC code: MMs01201324

Type: Neutral
Formula: C₂₁H₂₆N₄O₃

SMILES:

o1cccc1CN(CCC(=O)NCCOC)c1nc(nc2c1cccc2)CC

InChI:

InChI=1/C21H26N4O3/c1-3-19-23-18-9-5-4-8-17(18)21(24-19)25(15-16-7-6-13-28-16)12-10-20(26)22-11-14-27-2/h4-9,13H,3,10-12,14-15H2,1-2H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.643 kcal/mol

Physical Properties
Molecular Weight: 382.464 g/mol	logS: -4.28375	SlogP: 3.21087	Reactive groups: 0

Topological Properties
Globularity: 0.119282	Sterimol/B1: 2.44732	Sterimol/B2: 3.32742	Sterimol/B3: 6.02014
Sterimol/B4: 9.29084	Sterimol/L: 17.8147

Surface and Volume Properties
Accessible surface: 674.919	Positive charged surface: 479.681	Negative charged surface: 192.608	Volume: 380.375
Hydrophobic surface: 566.603	Hydrophilic surface: 108.316

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.