MMsINC Database Search


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

MMsINC code: MMs03457256

Type: Ionized
Formula: C₂₆H₃₀NO+

SMILES:

O(CC[NH+](C)C)c1ccc(cc1)C(=C(c1ccccc1)c1ccccc1)CC

InChI:

InChI=1/C26H29NO/c1-4-25(21-15-17-24(18-16-21)28-20-19-27(2)3)26(22-11-7-5-8-12-22)23-13-9-6-10-14-23/h5-18H,4,19-20H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.775 kcal/mol

Physical Properties
Molecular Weight: 372.532 g/mol	logS: -6.80605	SlogP: 4.39629	Reactive groups: 0

Topological Properties
Globularity: 0.0825319	Sterimol/B1: 2.52894	Sterimol/B2: 3.07146	Sterimol/B3: 4.5801
Sterimol/B4: 9.9973	Sterimol/L: 19.3202

Surface and Volume Properties
Accessible surface: 705.83	Positive charged surface: 516.445	Negative charged surface: 189.385	Volume: 414.25
Hydrophobic surface: 629.766	Hydrophilic surface: 76.064

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs03457255
PUBCHEM-ZINC05950660