MMsINC Database Search


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

MMsINC code: MMs03310647

Type: Ionized
Formula: C₂₇H₃₀NO₂+

SMILES:

O(CC[NH+](CC)CC)c1ccc(cc1)C=1c2c(CC=1c1ccccc1)cc(O)cc2

InChI:

InChI=1/C27H29NO2/c1-3-28(4-2)16-17-30-24-13-10-21(11-14-24)27-25-15-12-23(29)18-22(25)19-26(27)20-8-6-5-7-9-20/h5-15,18,29H,3-4,16-17,19H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2694 kcal/mol

Physical Properties
Molecular Weight: 400.542 g/mol	logS: -6.13291	SlogP: 4.02816	Reactive groups: 0

Topological Properties
Globularity: 0.0670114	Sterimol/B1: 2.29662	Sterimol/B2: 5.87664	Sterimol/B3: 6.24995
Sterimol/B4: 8.04642	Sterimol/L: 17.7323

Surface and Volume Properties
Accessible surface: 737.507	Positive charged surface: 504.527	Negative charged surface: 232.98	Volume: 425.25
Hydrophobic surface: 627.408	Hydrophilic surface: 110.099

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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:

Parent related molecule:

MMs03310646
PUBCHEM-ZINC05572839