MMsINC Database Search


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MMsINC code: MMs01166988

Type: Neutral
Formula: C₂₁H₂₈N₄O₃

SMILES:

o1nc(nc1-c1ccccc1C)CC(=O)N1CC(N(CC1)C(=O)C(C)(C)C)C

InChI:

InChI=1/C21H28N4O3/c1-14-8-6-7-9-16(14)19-22-17(23-28-19)12-18(26)24-10-11-25(15(2)13-24)20(27)21(3,4)5/h6-9,15H,10-13H2,1-5H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=180.04 kcal/mol

Physical Properties
Molecular Weight: 384.48 g/mol	logS: -4.91456	SlogP: 2.69289	Reactive groups: 0

Topological Properties
Globularity: 0.072061	Sterimol/B1: 2.09002	Sterimol/B2: 3.64246	Sterimol/B3: 5.71454
Sterimol/B4: 6.77131	Sterimol/L: 19.7512

Surface and Volume Properties
Accessible surface: 658.412	Positive charged surface: 435.739	Negative charged surface: 222.673	Volume: 374.875
Hydrophobic surface: 502.875	Hydrophilic surface: 155.537

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.