MMsINC Database Search


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

MMsINC code: MMs02448414

Type: Ionized
Formula: C₂₁H₃₀N₃O+

SMILES:

OC(C(NCC[NH+]1CCN(CC1)C)c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H29N3O/c1-23-14-16-24(17-15-23)13-12-22-20(18-8-4-2-5-9-18)21(25)19-10-6-3-7-11-19/h2-11,20-22,25H,12-17H2,1H3/p+1/t20-,21+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.273 kcal/mol

Physical Properties
Molecular Weight: 340.491 g/mol	logS: -2.61097	SlogP: 1.0722	Reactive groups: 0

Topological Properties
Globularity: 0.0755633	Sterimol/B1: 3.52389	Sterimol/B2: 4.56236	Sterimol/B3: 5.07684
Sterimol/B4: 5.09388	Sterimol/L: 18.6953

Surface and Volume Properties
Accessible surface: 637.546	Positive charged surface: 490.741	Negative charged surface: 146.805	Volume: 369.375
Hydrophobic surface: 572.129	Hydrophilic surface: 65.417

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs02448413
NCID-ZINC05202845