MMsINC Database Search


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MMsINC code: MMs00587013

Type: Neutral
Formula: C₂₁H₂₆N₂O₂

SMILES:

O(CC)c1ccc(NCC(O)Cn2c3c(cccc3)c(C)c2C)cc1

InChI:

InChI=1/C21H26N2O2/c1-4-25-19-11-9-17(10-12-19)22-13-18(24)14-23-16(3)15(2)20-7-5-6-8-21(20)23/h5-12,18,22,24H,4,13-14H2,1-3H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7562 kcal/mol

Physical Properties
Molecular Weight: 338.451 g/mol	logS: -3.8085	SlogP: 4.39624	Reactive groups: 0

Topological Properties
Globularity: 0.0453855	Sterimol/B1: 2.49378	Sterimol/B2: 4.9805	Sterimol/B3: 5.20303
Sterimol/B4: 5.63408	Sterimol/L: 19.5958

Surface and Volume Properties
Accessible surface: 647.726	Positive charged surface: 412.778	Negative charged surface: 229.335	Volume: 352.625
Hydrophobic surface: 568.636	Hydrophilic surface: 79.09

Pharmacophoric Properties
Hydrogen bond donors: 2	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.