MMsINC Database Search


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MMsINC code: MMs01395247

Type: Neutral
Formula: C₂₁H₂₆N₂O₃

SMILES:

O(C(=O)c1cc2c3CCCCc3[nH]c2cc1)CC(=O)N1CCCCCC1

InChI:

InChI=1/C21H26N2O3/c24-20(23-11-5-1-2-6-12-23)14-26-21(25)15-9-10-19-17(13-15)16-7-3-4-8-18(16)22-19/h9-10,13,22H,1-8,11-12,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.5252 kcal/mol

Physical Properties
Molecular Weight: 354.45 g/mol	logS: -4.16782	SlogP: 3.60604	Reactive groups: 0

Topological Properties
Globularity: 0.0254671	Sterimol/B1: 3.11244	Sterimol/B2: 3.20239	Sterimol/B3: 3.83044
Sterimol/B4: 5.99235	Sterimol/L: 19.7598

Surface and Volume Properties
Accessible surface: 631.524	Positive charged surface: 461.239	Negative charged surface: 164.474	Volume: 352
Hydrophobic surface: 536.437	Hydrophilic surface: 95.087

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.