MMsINC Database Search


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MMsINC code: MMs00200906

Type: Neutral
Formula: C₂₃H₂₆N₂O₂

SMILES:

Oc1c2ncccc2ccc1C(NC(=O)CCC)c1ccc(cc1)C(C)C

InChI:

InChI=1/C23H26N2O2/c1-4-6-20(26)25-21(18-10-8-16(9-11-18)15(2)3)19-13-12-17-7-5-14-24-22(17)23(19)27/h5,7-15,21,27H,4,6H2,1-3H3,(H,25,26)/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1382 kcal/mol

Physical Properties
Molecular Weight: 362.473 g/mol	logS: -5.75421	SlogP: 5.165	Reactive groups: 0

Topological Properties
Globularity: 0.136381	Sterimol/B1: 2.3644	Sterimol/B2: 3.83683	Sterimol/B3: 4.55791
Sterimol/B4: 12.6994	Sterimol/L: 15.8219

Surface and Volume Properties
Accessible surface: 666.618	Positive charged surface: 446.444	Negative charged surface: 214.396	Volume: 372.75
Hydrophobic surface: 523.19	Hydrophilic surface: 143.428

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.