MMsINC Database Search


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MMsINC code: MMs02231259

Type: Neutral
Formula: C₂₄H₃₄NO₂+

SMILES:

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

InChI:

InChI=1/C24H34NO2/c1-7-23(19-9-13-21(26-6)14-10-19)24(8-2)20-11-15-22(16-12-20)27-18-17-25(3,4)5/h9-16H,7-8,17-18H2,1-6H3/q+1/b24-23+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.136 kcal/mol

Physical Properties
Molecular Weight: 368.541 g/mol	logS: -5.81857	SlogP: 5.511	Reactive groups: 0

Topological Properties
Globularity: 0.0702045	Sterimol/B1: 2.18414	Sterimol/B2: 2.98467	Sterimol/B3: 5.91858
Sterimol/B4: 6.97804	Sterimol/L: 21.0302

Surface and Volume Properties
Accessible surface: 684.248	Positive charged surface: 536.413	Negative charged surface: 147.835	Volume: 405.5
Hydrophobic surface: 579.76	Hydrophilic surface: 104.488

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.