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MMsINC code: MMs02853161

Type: Ionized
Formula: C₂₄H₃₁N₂O₂+

SMILES:

O(CC[NH+](CC)CC)c1cc2c(n(c(C)c2C(=O)C)-c2ccc(cc2)C)cc1

InChI:

InChI=1/C24H30N2O2/c1-6-25(7-2)14-15-28-21-12-13-23-22(16-21)24(19(5)27)18(4)26(23)20-10-8-17(3)9-11-20/h8-13,16H,6-7,14-15H2,1-5H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.6319 kcal/mol

Physical Properties
Molecular Weight: 379.524 g/mol	logS: -5.07053	SlogP: 3.75344	Reactive groups: 0

Topological Properties
Globularity: 0.0437056	Sterimol/B1: 2.53911	Sterimol/B2: 3.51517	Sterimol/B3: 5.1763
Sterimol/B4: 9.0511	Sterimol/L: 19.1182

Surface and Volume Properties
Accessible surface: 701.797	Positive charged surface: 462.43	Negative charged surface: 234.336	Volume: 407.75
Hydrophobic surface: 600.422	Hydrophilic surface: 101.375

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:

MMs02853160
PUBCHEM-ZINC02017365