MMsINC Database Search


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

MMsINC code: MMs03641841

Type: Neutral
Formula: C₂₁H₂₃N₃

SMILES:

n1cc(ccc1C(N1CCNCC1)c1cc2c(cc1)cccc2)C

InChI:

InChI=1/C21H23N3/c1-16-6-9-20(23-15-16)21(24-12-10-22-11-13-24)19-8-7-17-4-2-3-5-18(17)14-19/h2-9,14-15,21-22H,10-13H2,1H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.956 kcal/mol

Physical Properties
Molecular Weight: 317.436 g/mol	logS: -3.87314	SlogP: 3.63332	Reactive groups: 0

Topological Properties
Globularity: 0.160641	Sterimol/B1: 2.18067	Sterimol/B2: 3.66937	Sterimol/B3: 4.50885
Sterimol/B4: 10.4327	Sterimol/L: 14.4438

Surface and Volume Properties
Accessible surface: 588.401	Positive charged surface: 409.996	Negative charged surface: 167.435	Volume: 330.75
Hydrophobic surface: 556.139	Hydrophilic surface: 32.262

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03641842
PUBCHEM-ZINC06256364