MMsINC Database Search


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

MMsINC code: MMs02904558

Type: Neutral
Formula: C₁₆H₂₁N₃O

SMILES:

O(C)c1ccc(cc1)CN(CCNC)c1ncccc1

InChI:

InChI=1/C16H21N3O/c1-17-11-12-19(16-5-3-4-10-18-16)13-14-6-8-15(20-2)9-7-14/h3-10,17H,11-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3952 kcal/mol

Physical Properties
Molecular Weight: 271.364 g/mol	logS: -1.95063	SlogP: 2.5826	Reactive groups: 0

Topological Properties
Globularity: 0.0865743	Sterimol/B1: 2.31267	Sterimol/B2: 3.47663	Sterimol/B3: 3.70061
Sterimol/B4: 9.60692	Sterimol/L: 15.1129

Surface and Volume Properties
Accessible surface: 538.45	Positive charged surface: 418.139	Negative charged surface: 120.311	Volume: 286.75
Hydrophobic surface: 484.618	Hydrophilic surface: 53.832

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02904559
PUBCHEM-ZINC02584239