MMsINC Database Search


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

MMsINC code: MMs00052962

Type: Ionized
Formula: C₁₄H₂₂N₃O+

SMILES:

O=C(NCCc1ccccc1)CN1CC[NH2+]CC1

InChI:

InChI=1/C14H21N3O/c18-14(12-17-10-8-15-9-11-17)16-7-6-13-4-2-1-3-5-13/h1-5,15H,6-12H2,(H,16,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6147 kcal/mol

Physical Properties
Molecular Weight: 248.35 g/mol	logS: -1.38176	SlogP: -0.77573	Reactive groups: 0

Topological Properties
Globularity: 0.045426	Sterimol/B1: 2.83424	Sterimol/B2: 3.4982	Sterimol/B3: 3.94913
Sterimol/B4: 4.34924	Sterimol/L: 17.2121

Surface and Volume Properties
Accessible surface: 530.954	Positive charged surface: 411.588	Negative charged surface: 119.366	Volume: 266.75
Hydrophobic surface: 424.154	Hydrophilic surface: 106.8

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs00052961
APOLLO-ZINC02529850