MMsINC Database Search


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MMsINC code: MMs00942026

Type: Neutral
Formula: C₂₂H₃₅N₃O₅

SMILES:

O(C)c1cc(OC)ccc1NC(=O)N(CCCOC(C)C)C1CCN(CC1)C(=O)C

InChI:

InChI=1/C22H35N3O5/c1-16(2)30-14-6-11-25(18-9-12-24(13-10-18)17(3)26)22(27)23-20-8-7-19(28-4)15-21(20)29-5/h7-8,15-16,18H,6,9-14H2,1-5H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.4347 kcal/mol

Physical Properties
Molecular Weight: 421.538 g/mol	logS: -3.04811	SlogP: 3.3637	Reactive groups: 0

Topological Properties
Globularity: 0.0541795	Sterimol/B1: 3.5188	Sterimol/B2: 4.00048	Sterimol/B3: 4.21582
Sterimol/B4: 10.8027	Sterimol/L: 18.1246

Surface and Volume Properties
Accessible surface: 768.574	Positive charged surface: 592.814	Negative charged surface: 175.76	Volume: 421.125
Hydrophobic surface: 642.429	Hydrophilic surface: 126.145

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.