MMsINC Database Search


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MMsINC code: MMs02402046

Type: Neutral
Formula: C₂₄H₃₂NO₃+

SMILES:

O(C(c1ccccc1)c1ccccc1)CC[N+]1(CCCCC1)CC(OCC)=O

InChI:

InChI=1/C24H32NO3/c1-2-27-23(26)20-25(16-10-5-11-17-25)18-19-28-24(21-12-6-3-7-13-21)22-14-8-4-9-15-22/h3-4,6-9,12-15,24H,2,5,10-11,16-20H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.715 kcal/mol

Physical Properties
Molecular Weight: 382.524 g/mol	logS: -4.52602	SlogP: 4.4519	Reactive groups: 1

Topological Properties
Globularity: 0.110361	Sterimol/B1: 3.66495	Sterimol/B2: 4.70712	Sterimol/B3: 4.80077
Sterimol/B4: 7.33173	Sterimol/L: 16.4671

Surface and Volume Properties
Accessible surface: 677.817	Positive charged surface: 475.176	Negative charged surface: 202.64	Volume: 398.375
Hydrophobic surface: 621.417	Hydrophilic surface: 56.4

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.