MMsINC Database Search


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MMsINC code: MMs01070958

Type: Neutral
Formula: C₂₃H₂₇N₅O₃

SMILES:

O(CC)C(=O)N1CCN(CC1)C(=O)c1c(nn(c1-n1cccc1)-c1cc(ccc1)C)C

InChI:

InChI=1/C23H27N5O3/c1-4-31-23(30)27-14-12-26(13-15-27)22(29)20-18(3)24-28(19-9-7-8-17(2)16-19)21(20)25-10-5-6-11-25/h5-11,16H,4,12-15H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.8782 kcal/mol

Physical Properties
Molecular Weight: 421.501 g/mol	logS: -3.45804	SlogP: 3.19414	Reactive groups: 0

Topological Properties
Globularity: 0.178273	Sterimol/B1: 2.19841	Sterimol/B2: 4.25357	Sterimol/B3: 7.25041
Sterimol/B4: 8.80996	Sterimol/L: 17.2349

Surface and Volume Properties
Accessible surface: 711.768	Positive charged surface: 475.288	Negative charged surface: 236.479	Volume: 411.375
Hydrophobic surface: 604.833	Hydrophilic surface: 106.935

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.