MMsINC Database Search


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MMsINC code: MMs01398160

Type: Neutral
Formula: C₂₁H₂₄N₂O₃

SMILES:

O(C(=O)c1cc(N(C)C)ccc1)C(C(=O)N1CCc2c(C1)cccc2)C

InChI:

InChI=1/C21H24N2O3/c1-15(26-21(25)17-9-6-10-19(13-17)22(2)3)20(24)23-12-11-16-7-4-5-8-18(16)14-23/h4-10,13,15H,11-12,14H2,1-3H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.922 kcal/mol

Physical Properties
Molecular Weight: 352.434 g/mol	logS: -4.03958	SlogP: 3.14917	Reactive groups: 0

Topological Properties
Globularity: 0.0609855	Sterimol/B1: 1.969	Sterimol/B2: 4.21113	Sterimol/B3: 5.66232
Sterimol/B4: 6.32558	Sterimol/L: 18.4918

Surface and Volume Properties
Accessible surface: 646.164	Positive charged surface: 435.814	Negative charged surface: 210.35	Volume: 350
Hydrophobic surface: 565.283	Hydrophilic surface: 80.881

Pharmacophoric Properties
Hydrogen bond donors: 0	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.