MMsINC Database Search


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MMsINC code: MMs01561976

Type: Neutral
Formula: C₂₀H₂₄N₂O₃

SMILES:

O(C(=O)c1cc2c3CCCCc3[nH]c2cc1)C(C(=O)N1CCCC1)C

InChI:

InChI=1/C20H24N2O3/c1-13(19(23)22-10-4-5-11-22)25-20(24)14-8-9-18-16(12-14)15-6-2-3-7-17(15)21-18/h8-9,12-13,21H,2-7,10-11H2,1H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.0542 kcal/mol

Physical Properties
Molecular Weight: 340.423 g/mol	logS: -4.09149	SlogP: 3.21434	Reactive groups: 0

Topological Properties
Globularity: 0.0315639	Sterimol/B1: 2.06857	Sterimol/B2: 3.76437	Sterimol/B3: 5.21858
Sterimol/B4: 5.43006	Sterimol/L: 19.4865

Surface and Volume Properties
Accessible surface: 620.116	Positive charged surface: 439.814	Negative charged surface: 174.564	Volume: 334.875
Hydrophobic surface: 505.081	Hydrophilic surface: 115.035

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.