MMsINC Database Search


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MMsINC code: MMs01479384

Type: Neutral
Formula: C₂₁H₂₇N₃O₅

SMILES:

O=C1N(CC(=O)Nc2ccc(cc2)C(OCCCC)=O)C(=O)NC12CCCCC2

InChI:

InChI=1/C21H27N3O5/c1-2-3-13-29-18(26)15-7-9-16(10-8-15)22-17(25)14-24-19(27)21(23-20(24)28)11-5-4-6-12-21/h7-10H,2-6,11-14H2,1H3,(H,22,25)(H,23,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.9729 kcal/mol

Physical Properties
Molecular Weight: 401.463 g/mol	logS: -4.92799	SlogP: 2.8367	Reactive groups: 0

Topological Properties
Globularity: 0.0285977	Sterimol/B1: 2.81829	Sterimol/B2: 4.37133	Sterimol/B3: 5.12452
Sterimol/B4: 5.13163	Sterimol/L: 23.3006

Surface and Volume Properties
Accessible surface: 712.612	Positive charged surface: 484.184	Negative charged surface: 228.428	Volume: 380.5
Hydrophobic surface: 526.57	Hydrophilic surface: 186.042

Pharmacophoric Properties
Hydrogen bond donors: 2	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.