MMsINC Database Search


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

MMsINC code: MMs01298133

Type: Neutral
Formula: C₁₆H₂₁N₃

SMILES:

n1c2c(cccc2CN2CCN(CC2)CC)ccc1

InChI:

InChI=1/C16H21N3/c1-2-18-9-11-19(12-10-18)13-15-6-3-5-14-7-4-8-17-16(14)15/h3-8H,2,9-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.8399 kcal/mol

Physical Properties
Molecular Weight: 255.365 g/mol	logS: -2.21881	SlogP: 2.6387	Reactive groups: 0

Topological Properties
Globularity: 0.106349	Sterimol/B1: 2.76702	Sterimol/B2: 3.41644	Sterimol/B3: 4.0436
Sterimol/B4: 6.43291	Sterimol/L: 13.4586

Surface and Volume Properties
Accessible surface: 494.407	Positive charged surface: 374.078	Negative charged surface: 115.396	Volume: 270.5
Hydrophobic surface: 457.87	Hydrophilic surface: 36.537

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs01298134
ENAMINE-ZINC03182485