MMsINC Database Search


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MMsINC code: MMs01165008

Type: Neutral
Formula: C₂₂H₂₉N₅O₂

SMILES:

O(CC)c1ccc(NC(=O)N2Cc3c(nc(nc3N3CCCCC3)C)CC2)cc1

InChI:

InChI=1/C22H29N5O2/c1-3-29-18-9-7-17(8-10-18)25-22(28)27-14-11-20-19(15-27)21(24-16(2)23-20)26-12-5-4-6-13-26/h7-10H,3-6,11-15H2,1-2H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.4475 kcal/mol

Physical Properties
Molecular Weight: 395.507 g/mol	logS: -3.69245	SlogP: 4.03059	Reactive groups: 0

Topological Properties
Globularity: 0.0603214	Sterimol/B1: 3.09299	Sterimol/B2: 4.37207	Sterimol/B3: 4.76989
Sterimol/B4: 7.52534	Sterimol/L: 18.7766

Surface and Volume Properties
Accessible surface: 711.9	Positive charged surface: 532.515	Negative charged surface: 179.385	Volume: 392
Hydrophobic surface: 609.431	Hydrophilic surface: 102.469

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.