MMsINC Database Search


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

MMsINC code: MMs01131863

Type: Neutral
Formula: C₂₃H₃₀N₂O₃

SMILES:

O(C(=O)C1CCN(CC1)C(=O)c1n(Cc2cc(ccc2)C)c(cc1C)C)CC

InChI:

InChI=1/C23H30N2O3/c1-5-28-23(27)20-9-11-24(12-10-20)22(26)21-17(3)14-18(4)25(21)15-19-8-6-7-16(2)13-19/h6-8,13-14,20H,5,9-12,15H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0288 kcal/mol

Physical Properties
Molecular Weight: 382.504 g/mol	logS: -3.67509	SlogP: 4.14336	Reactive groups: 0

Topological Properties
Globularity: 0.254476	Sterimol/B1: 2.82232	Sterimol/B2: 5.74675	Sterimol/B3: 6.04923
Sterimol/B4: 6.85183	Sterimol/L: 16.0797

Surface and Volume Properties
Accessible surface: 677.322	Positive charged surface: 455.202	Negative charged surface: 222.12	Volume: 395.125
Hydrophobic surface: 597.122	Hydrophilic surface: 80.2

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.