MMsINC Database Search


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MMsINC code: MMs02178066

Type: Neutral
Formula: C₂₁H₂₅NO₂

SMILES:

O=C(NC(CCc1ccc(cc1)CCC(=O)C)C)c1ccccc1

InChI:

InChI=1/C21H25NO2/c1-16(22-21(24)20-6-4-3-5-7-20)8-10-18-12-14-19(15-13-18)11-9-17(2)23/h3-7,12-16H,8-11H2,1-2H3,(H,22,24)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7563 kcal/mol

Physical Properties
Molecular Weight: 323.436 g/mol	logS: -4.14502	SlogP: 3.95924	Reactive groups: 1

Topological Properties
Globularity: 0.0399276	Sterimol/B1: 2.42524	Sterimol/B2: 2.53261	Sterimol/B3: 4.04246
Sterimol/B4: 8.69976	Sterimol/L: 19.9575

Surface and Volume Properties
Accessible surface: 646.319	Positive charged surface: 392.261	Negative charged surface: 254.058	Volume: 343.875
Hydrophobic surface: 556.016	Hydrophilic surface: 90.303

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.