MMsINC Database Search


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MMsINC code: MMs03315717

Type: Neutral
Formula: C₂₁H₂₇NO₂

SMILES:

O(Cc1ccccc1)c1ccc(NC(=O)C(CCCC)CC)cc1

InChI:

InChI=1/C21H27NO2/c1-3-5-11-18(4-2)21(23)22-19-12-14-20(15-13-19)24-16-17-9-7-6-8-10-17/h6-10,12-15,18H,3-5,11,16H2,1-2H3,(H,22,23)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1504 kcal/mol

Physical Properties
Molecular Weight: 325.452 g/mol	logS: -5.87703	SlogP: 5.6869	Reactive groups: 0

Topological Properties
Globularity: 0.0464453	Sterimol/B1: 2.53172	Sterimol/B2: 3.44277	Sterimol/B3: 4.33261
Sterimol/B4: 5.64335	Sterimol/L: 21.6649

Surface and Volume Properties
Accessible surface: 652.043	Positive charged surface: 423.264	Negative charged surface: 228.779	Volume: 347.75
Hydrophobic surface: 573.275	Hydrophilic surface: 78.768

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.