MMsINC Database Search


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

IFLAB-ZINC04263204

MMsINC code: MMs02031686

Type: Ionized
Formula: C₂₀H₂₆NO₂+

SMILES:

O(CC(O)C[NH2+]C(C)c1ccccc1)c1cc2CCCc2cc1

InChI:

InChI=1/C20H25NO2/c1-15(16-6-3-2-4-7-16)21-13-19(22)14-23-20-11-10-17-8-5-9-18(17)12-20/h2-4,6-7,10-12,15,19,21-22H,5,8-9,13-14H2,1H3/p+1/t15-,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8664 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 312.433 g/mol	logS: -4.4314	SlogP: 2.33504	Reactive groups: 0

Topological Properties
Globularity: 0.0323869	Sterimol/B1: 2.22878	Sterimol/B2: 2.63024	Sterimol/B3: 5.09337
Sterimol/B4: 5.65759	Sterimol/L: 20.2872

Surface and Volume Properties
Accessible surface: 626.448	Positive charged surface: 435.217	Negative charged surface: 191.231	Volume: 333
Hydrophobic surface: 556.716	Hydrophilic surface: 69.732

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02031685
IFLAB-ZINC04263204