MMsINC Database Search


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MMsINC code: MMs00438070

Type: Neutral
Formula: C₂₁H₂₆N₂O₄

SMILES:

O=C1N(C(=O)CC1NCCC=1CCCCC=1)c1ccc(cc1)C(OCC)=O

InChI:

InChI=1/C21H26N2O4/c1-2-27-21(26)16-8-10-17(11-9-16)23-19(24)14-18(20(23)25)22-13-12-15-6-4-3-5-7-15/h6,8-11,18,22H,2-5,7,12-14H2,1H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9808 kcal/mol

Physical Properties
Molecular Weight: 370.449 g/mol	logS: -4.34228	SlogP: 2.9753	Reactive groups: 0

Topological Properties
Globularity: 0.0349902	Sterimol/B1: 2.4786	Sterimol/B2: 3.75203	Sterimol/B3: 4.73572
Sterimol/B4: 6.7283	Sterimol/L: 21.2949

Surface and Volume Properties
Accessible surface: 684.77	Positive charged surface: 466.048	Negative charged surface: 218.723	Volume: 366
Hydrophobic surface: 529.175	Hydrophilic surface: 155.595

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.