MMsINC Database Search


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MMsINC code: MMs01378020

Type: Neutral
Formula: C₂₁H₂₆N₂O₃

SMILES:

O(C(=O)c1cc2c3CCCCc3[nH]c2cc1)CC(=O)N1CCCCC1C

InChI:

InChI=1/C21H26N2O3/c1-14-6-4-5-11-23(14)20(24)13-26-21(25)15-9-10-19-17(12-15)16-7-2-3-8-18(16)22-19/h9-10,12,14,22H,2-8,11,13H2,1H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9616 kcal/mol

Physical Properties
Molecular Weight: 354.45 g/mol	logS: -4.29326	SlogP: 3.60444	Reactive groups: 0

Topological Properties
Globularity: 0.016729	Sterimol/B1: 2.57203	Sterimol/B2: 2.66249	Sterimol/B3: 3.43349
Sterimol/B4: 6.68179	Sterimol/L: 19.9368

Surface and Volume Properties
Accessible surface: 632.994	Positive charged surface: 469.83	Negative charged surface: 156.944	Volume: 352.625
Hydrophobic surface: 530.411	Hydrophilic surface: 102.583

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