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MMsINC code: MMs03085275

Type: Ionized
Formula: C₂₄H₂₈N₃O₂+

SMILES:

O(C(=O)N1CCC2(CCC[NH+](C2)Cc2ccc(cc2)C#N)CC1)c1ccccc1

InChI:

InChI=1/C24H27N3O2/c25-17-20-7-9-21(10-8-20)18-26-14-4-11-24(19-26)12-15-27(16-13-24)23(28)29-22-5-2-1-3-6-22/h1-3,5-10H,4,11-16,18-19H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.5925 kcal/mol

Physical Properties
Molecular Weight: 390.507 g/mol	logS: -4.51425	SlogP: 3.28458	Reactive groups: 0

Topological Properties
Globularity: 0.0685888	Sterimol/B1: 3.43284	Sterimol/B2: 4.21681	Sterimol/B3: 4.26966
Sterimol/B4: 6.74733	Sterimol/L: 20.94

Surface and Volume Properties
Accessible surface: 690.78	Positive charged surface: 459.347	Negative charged surface: 231.433	Volume: 399.625
Hydrophobic surface: 569.475	Hydrophilic surface: 121.305

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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Parent related molecule:

MMs03085274
PUBCHEM-ZINC03955774