MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01725770

Type: Ionized
Formula: C₂₄H₃₁N₂O₂+

SMILES:

O1CC[NH+](CC1)CCC1CN(CC)C(=O)C1(c1ccccc1)c1ccccc1

InChI:

InChI=1/C24H30N2O2/c1-2-26-19-22(13-14-25-15-17-28-18-16-25)24(23(26)27,20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-12,22H,2,13-19H2,1H3/p+1/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.435 kcal/mol

Physical Properties
Molecular Weight: 379.524 g/mol	logS: -3.92264	SlogP: 1.7562	Reactive groups: 0

Topological Properties
Globularity: 0.211485	Sterimol/B1: 2.39778	Sterimol/B2: 3.61457	Sterimol/B3: 6.22258
Sterimol/B4: 10.8409	Sterimol/L: 16.0374

Surface and Volume Properties
Accessible surface: 669.624	Positive charged surface: 487.853	Negative charged surface: 181.771	Volume: 400.125
Hydrophobic surface: 592.572	Hydrophilic surface: 77.052

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs01725769
FDA-ZINC02020528