MMsINC Database Search


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MMsINC code: MMs01445728

Type: Neutral
Formula: C₂₁H₂₅NO₃

SMILES:

O(C(=O)c1cc(C)c(cc1)C)CC(=O)NC(CCc1ccccc1)C

InChI:

InChI=1/C21H25NO3/c1-15-9-12-19(13-16(15)2)21(24)25-14-20(23)22-17(3)10-11-18-7-5-4-6-8-18/h4-9,12-13,17H,10-11,14H2,1-3H3,(H,22,23)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5373 kcal/mol

Physical Properties
Molecular Weight: 339.435 g/mol	logS: -5.24537	SlogP: 3.59771	Reactive groups: 0

Topological Properties
Globularity: 0.0400909	Sterimol/B1: 2.43772	Sterimol/B2: 4.5666	Sterimol/B3: 5.11737
Sterimol/B4: 5.20811	Sterimol/L: 20.7336

Surface and Volume Properties
Accessible surface: 668.048	Positive charged surface: 406.917	Negative charged surface: 261.131	Volume: 350.875
Hydrophobic surface: 569.158	Hydrophilic surface: 98.89

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.