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MMsINC code: MMs02431805

Type: Ionized
Formula: C₂₄H₃₀NO₃+

SMILES:

O(C(=O)CC)C1(CC[NH+](CC1C)CCC(=O)c1ccccc1)c1ccccc1

InChI:

InChI=1/C24H29NO3/c1-3-23(27)28-24(21-12-8-5-9-13-21)15-17-25(18-19(24)2)16-14-22(26)20-10-6-4-7-11-20/h4-13,19H,3,14-18H2,1-2H3/p+1/t19-,24+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4336 kcal/mol

Physical Properties
Molecular Weight: 380.508 g/mol	logS: -4.58456	SlogP: 3.3443	Reactive groups: 1

Topological Properties
Globularity: 0.101743	Sterimol/B1: 2.47937	Sterimol/B2: 2.61807	Sterimol/B3: 6.39637
Sterimol/B4: 9.80916	Sterimol/L: 18.9959

Surface and Volume Properties
Accessible surface: 685.361	Positive charged surface: 444.604	Negative charged surface: 240.757	Volume: 399
Hydrophobic surface: 580.096	Hydrophilic surface: 105.265

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02431804
NCID-ZINC05046337