MMsINC Database Search


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MMsINC code: MMs03101662

Type: Neutral
Formula: C₂₃H₃₀NO₃+

SMILES:

O(C(=O)C(O)(c1ccccc1)c1ccccc1)CC[N+]1(C)C(CCC1C)C

InChI:

InChI=1/C23H30NO3/c1-18-14-15-19(2)24(18,3)16-17-27-22(25)23(26,20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-13,18-19,26H,14-17H2,1-3H3/q+1/t18-,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=178.277 kcal/mol

Physical Properties
Molecular Weight: 368.497 g/mol	logS: -4.30628	SlogP: 3.7946	Reactive groups: 0

Topological Properties
Globularity: 0.142912	Sterimol/B1: 2.59635	Sterimol/B2: 2.95065	Sterimol/B3: 5.39156
Sterimol/B4: 8.23117	Sterimol/L: 16.2135

Surface and Volume Properties
Accessible surface: 613.665	Positive charged surface: 420.089	Negative charged surface: 193.577	Volume: 377.25
Hydrophobic surface: 538.619	Hydrophilic surface: 75.046

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.