MMsINC Database Search


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MMsINC code: MMs00008933

Type: Ionized
Formula: C₂₆H₃₀NO+

SMILES:

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

InChI:

InChI=1/C26H29NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18H,4,19-20H2,1-3H3/p+1/b26-25-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.786 kcal/mol

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

Topological Properties
Globularity: 0.097081	Sterimol/B1: 2.77497	Sterimol/B2: 4.67454	Sterimol/B3: 6.64056
Sterimol/B4: 7.66747	Sterimol/L: 17.5213

Surface and Volume Properties
Accessible surface: 702.23	Positive charged surface: 514.592	Negative charged surface: 187.638	Volume: 413
Hydrophobic surface: 627.269	Hydrophilic surface: 74.961

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:

MMs00008932
ACROSORGANICS-ZINC01530689