MMsINC Database Search


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MMsINC code: MMs01132853

Type: Neutral
Formula: C₂₂H₃₃N₃O₄

SMILES:

O(C(=O)CCC(=O)Nc1ccc(N2CCN(CC2)C(=O)CCCCC)cc1)CC

InChI:

InChI=1/C22H33N3O4/c1-3-5-6-7-21(27)25-16-14-24(15-17-25)19-10-8-18(9-11-19)23-20(26)12-13-22(28)29-4-2/h8-11H,3-7,12-17H2,1-2H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.354 kcal/mol

Physical Properties
Molecular Weight: 403.523 g/mol	logS: -3.98381	SlogP: 3.1973	Reactive groups: 1

Topological Properties
Globularity: 0.0213509	Sterimol/B1: 2.16867	Sterimol/B2: 2.60281	Sterimol/B3: 4.6771
Sterimol/B4: 7.22492	Sterimol/L: 27.1805

Surface and Volume Properties
Accessible surface: 766.967	Positive charged surface: 579.696	Negative charged surface: 187.271	Volume: 408.375
Hydrophobic surface: 596.975	Hydrophilic surface: 169.992

Pharmacophoric Properties
Hydrogen bond donors: 1	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.