MMsINC Database Search


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MMsINC code: MMs02200232

Type: Neutral
Formula: C₂₅H₃₈NO+

SMILES:

O(CCCC[n+]1ccccc1)c1ccc(cc1C(CC)(C)C)C(CC)(C)C

InChI:

InChI=1/C25H38NO/c1-7-24(3,4)21-14-15-23(22(20-21)25(5,6)8-2)27-19-13-12-18-26-16-10-9-11-17-26/h9-11,14-17,20H,7-8,12-13,18-19H2,1-6H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.118 kcal/mol

Physical Properties
Molecular Weight: 368.585 g/mol	logS: -7.00077	SlogP: 6.4749	Reactive groups: 0

Topological Properties
Globularity: 0.0533392	Sterimol/B1: 2.56937	Sterimol/B2: 3.54004	Sterimol/B3: 4.01794
Sterimol/B4: 10.195	Sterimol/L: 18.9447

Surface and Volume Properties
Accessible surface: 706.359	Positive charged surface: 502.86	Negative charged surface: 203.499	Volume: 420
Hydrophobic surface: 567.147	Hydrophilic surface: 139.212

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.