MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00539092

Type: Neutral
Formula: C₂₀H₂₃NO₃

SMILES:

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

InChI:

InChI=1/C20H23NO3/c1-4-24-19(22)13-18(16-9-5-14(2)6-10-16)21-20(23)17-11-7-15(3)8-12-17/h5-12,18H,4,13H2,1-3H3,(H,21,23)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3818 kcal/mol

Physical Properties
Molecular Weight: 325.408 g/mol	logS: -4.86405	SlogP: 3.82324	Reactive groups: 1

Topological Properties
Globularity: 0.114951	Sterimol/B1: 2.30234	Sterimol/B2: 3.10393	Sterimol/B3: 4.44043
Sterimol/B4: 12.8442	Sterimol/L: 15.6725

Surface and Volume Properties
Accessible surface: 630.829	Positive charged surface: 392.365	Negative charged surface: 238.464	Volume: 336.125
Hydrophobic surface: 553.141	Hydrophilic surface: 77.688

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.