MMsINC Database Search


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MMsINC code: MMs02825266

Type: Neutral
Formula: C₂₇H₃₂NO+

SMILES:

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

InChI:

InChI=1/C27H32NO/c1-5-26(22-12-8-6-9-13-22)27(23-14-10-7-11-15-23)24-16-18-25(19-17-24)29-21-20-28(2,3)4/h6-19H,5,20-21H2,1-4H3/q+1/b27-26+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.059 kcal/mol

Physical Properties
Molecular Weight: 386.559 g/mol	logS: -6.70006	SlogP: 5.95799	Reactive groups: 0

Topological Properties
Globularity: 0.0747049	Sterimol/B1: 2.43727	Sterimol/B2: 2.87569	Sterimol/B3: 5.19855
Sterimol/B4: 9.42116	Sterimol/L: 19.1909

Surface and Volume Properties
Accessible surface: 687.509	Positive charged surface: 502.268	Negative charged surface: 185.242	Volume: 421.625
Hydrophobic surface: 614.724	Hydrophilic surface: 72.785

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.