MMsINC Database Search


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

MMsINC code: MMs01418982

Type: Neutral
Formula: C₁₄H₂₁N₃O

SMILES:

O=C(Nc1ccccc1CC)CN1CCNCC1

InChI:

InChI=1/C14H21N3O/c1-2-12-5-3-4-6-13(12)16-14(18)11-17-9-7-15-8-10-17/h3-6,15H,2,7-11H2,1H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.9961 kcal/mol

Physical Properties
Molecular Weight: 247.342 g/mol	logS: -2.07633	SlogP: 1.09267	Reactive groups: 0

Topological Properties
Globularity: 0.0639511	Sterimol/B1: 2.48533	Sterimol/B2: 2.89916	Sterimol/B3: 3.54724
Sterimol/B4: 7.38127	Sterimol/L: 14.1309

Surface and Volume Properties
Accessible surface: 494.77	Positive charged surface: 379.996	Negative charged surface: 114.774	Volume: 258.75
Hydrophobic surface: 417.805	Hydrophilic surface: 76.965

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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:

Ions/Tautomers related molecules

MMs01418983
ENAMINE-ZINC03399180