MMsINC Database Search


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

MMsINC code: MMs03287921

Type: Neutral
Formula: C₂₃H₃₀N₂O₃

SMILES:

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

InChI:

InChI=1/C23H30N2O3/c1-7-28-23(27)21(16(2)26)22(17-8-12-19(13-9-17)24(3)4)18-10-14-20(15-11-18)25(5)6/h8-15,21-22H,7H2,1-6H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.133 kcal/mol

Physical Properties
Molecular Weight: 382.504 g/mol	logS: -3.74776	SlogP: 3.7188	Reactive groups: 0

Topological Properties
Globularity: 0.120329	Sterimol/B1: 3.30901	Sterimol/B2: 3.94619	Sterimol/B3: 4.296
Sterimol/B4: 7.57152	Sterimol/L: 15.8838

Surface and Volume Properties
Accessible surface: 653.504	Positive charged surface: 507.34	Negative charged surface: 146.164	Volume: 395.25
Hydrophobic surface: 578.708	Hydrophilic surface: 74.796

Pharmacophoric Properties
Hydrogen bond donors: 0	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.