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MMsINC code: MMs01170467

Type: Tautomer
Formula: C₂₂H₂₉N₅O₃

SMILES:

O(CCN(C(=O)c1nccnc1)CCC(=O)N1CCN(CC1)Cc1ccccc1)C

InChI:

InChI=1/C22H29N5O3/c1-30-16-15-27(22(29)20-17-23-8-9-24-20)10-7-21(28)26-13-11-25(12-14-26)18-19-5-3-2-4-6-19/h2-6,8-9,17H,7,10-16,18H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.238 kcal/mol

Physical Properties
Molecular Weight: 411.506 g/mol	logS: -0.96743	SlogP: 1.5661	Reactive groups: 0

Topological Properties
Globularity: 0.116183	Sterimol/B1: 2.92937	Sterimol/B2: 4.89724	Sterimol/B3: 4.91783
Sterimol/B4: 8.80614	Sterimol/L: 19.2833

Surface and Volume Properties
Accessible surface: 710.191	Positive charged surface: 573.65	Negative charged surface: 136.541	Volume: 405.375
Hydrophobic surface: 631.843	Hydrophilic surface: 78.348

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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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Parent related molecule:

MMs01170466
COMGENEX-ZINC04927963