MMsINC Database Search


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MMsINC code: MMs01321087

Type: Neutral
Formula: C₂₁H₂₅NO₃

SMILES:

O(C(=O)c1ccc(cc1)CC)CC(=O)NC(CCc1ccccc1)C

InChI:

InChI=1/C21H25NO3/c1-3-17-11-13-19(14-12-17)21(24)25-15-20(23)22-16(2)9-10-18-7-5-4-6-8-18/h4-8,11-14,16H,3,9-10,15H2,1-2H3,(H,22,23)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.5162 kcal/mol

Physical Properties
Molecular Weight: 339.435 g/mol	logS: -5.28667	SlogP: 3.54324	Reactive groups: 0

Topological Properties
Globularity: 0.0374831	Sterimol/B1: 3.49465	Sterimol/B2: 3.90973	Sterimol/B3: 4.56037
Sterimol/B4: 4.95851	Sterimol/L: 22.1287

Surface and Volume Properties
Accessible surface: 673.525	Positive charged surface: 417.292	Negative charged surface: 256.233	Volume: 352.25
Hydrophobic surface: 554.374	Hydrophilic surface: 119.151

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.