MMsINC Database Search


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MMsINC code: MMs01065788

Type: Neutral
Formula: C₂₃H₂₇N₅O₃

SMILES:

O(CC)C(=O)N1CCN(CC1)C(=O)c1c(nn(c1-n1cccc1)-c1ccc(cc1)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.619 kcal/mol

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

Topological Properties
Globularity: 0.163705	Sterimol/B1: 1.97741	Sterimol/B2: 5.17697	Sterimol/B3: 6.20115
Sterimol/B4: 8.90788	Sterimol/L: 18.44

Surface and Volume Properties
Accessible surface: 710.809	Positive charged surface: 475.309	Negative charged surface: 235.5	Volume: 411.375
Hydrophobic surface: 602.918	Hydrophilic surface: 107.891

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.