MMsINC Database Search


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MMsINC code: MMs01133040

Type: Neutral
Formula: C₂₂H₃₂N₄O₄

SMILES:

O=C1N(CN(C12CCN(CC2)C(=O)COC)c1ccccc1)CC(=O)NCC(C)C

InChI:

InChI=1/C22H32N4O4/c1-17(2)13-23-19(27)14-25-16-26(18-7-5-4-6-8-18)22(21(25)29)9-11-24(12-10-22)20(28)15-30-3/h4-8,17H,9-16H2,1-3H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=181.28 kcal/mol

Physical Properties
Molecular Weight: 416.522 g/mol	logS: -2.89813	SlogP: 1.0725	Reactive groups: 0

Topological Properties
Globularity: 0.0648622	Sterimol/B1: 2.23257	Sterimol/B2: 5.31125	Sterimol/B3: 5.60285
Sterimol/B4: 8.50937	Sterimol/L: 19.4536

Surface and Volume Properties
Accessible surface: 710.958	Positive charged surface: 521.114	Negative charged surface: 189.843	Volume: 403.625
Hydrophobic surface: 566.123	Hydrophilic surface: 144.835

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.