MMsINC Database Search


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MMsINC code: MMs02020874

Type: Neutral
Formula: C₂₃H₂₆N₂O₂

SMILES:

O(C(C)C)c1ccc(cc1)C(=O)NCc1cc2c3CCCCc3[nH]c2cc1

InChI:

InChI=1/C23H26N2O2/c1-15(2)27-18-10-8-17(9-11-18)23(26)24-14-16-7-12-22-20(13-16)19-5-3-4-6-21(19)25-22/h7-13,15,25H,3-6,14H2,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.104 kcal/mol

Physical Properties
Molecular Weight: 362.473 g/mol	logS: -5.38242	SlogP: 5.03024	Reactive groups: 0

Topological Properties
Globularity: 0.0763118	Sterimol/B1: 2.47881	Sterimol/B2: 3.65918	Sterimol/B3: 5.165
Sterimol/B4: 8.01731	Sterimol/L: 18.982

Surface and Volume Properties
Accessible surface: 679.259	Positive charged surface: 462.139	Negative charged surface: 212.025	Volume: 369
Hydrophobic surface: 557.067	Hydrophilic surface: 122.192

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.