MMsINC Database Search


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MMsINC code: MMs02365995

Type: Neutral
Formula: C₂₄H₃₆NO₂+

SMILES:

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

InChI:

InChI=1/C24H36NO2/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/h9-16,23-24H,7-8,17-18H2,1-6H3/q+1/t23-,24+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.664 kcal/mol

Physical Properties
Molecular Weight: 370.557 g/mol	logS: -5.80533	SlogP: 5.4676	Reactive groups: 0

Topological Properties
Globularity: 0.0589603	Sterimol/B1: 2.27721	Sterimol/B2: 3.93074	Sterimol/B3: 4.10536
Sterimol/B4: 8.37646	Sterimol/L: 21.1744

Surface and Volume Properties
Accessible surface: 697.118	Positive charged surface: 558.103	Negative charged surface: 139.015	Volume: 407.25
Hydrophobic surface: 591.254	Hydrophilic surface: 105.864

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

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Ions/Tautomers related molecules: no related molecules available.