MMsINC Database Search


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

MMsINC code: MMs02294198

Type: Neutral
Formula: C₁₁H₁₈N₂

SMILES:

N(Cc1ccccc1)(CCNC)C

InChI:

InChI=1/C11H18N2/c1-12-8-9-13(2)10-11-6-4-3-5-7-11/h3-7,12H,8-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.0672 kcal/mol

Physical Properties
Molecular Weight: 178.279 g/mol	logS: -1.02327	SlogP: 1.6042	Reactive groups: 0

Topological Properties
Globularity: 0.0817127	Sterimol/B1: 2.18157	Sterimol/B2: 3.70032	Sterimol/B3: 3.89237
Sterimol/B4: 4.12303	Sterimol/L: 14.5103

Surface and Volume Properties
Accessible surface: 426.592	Positive charged surface: 336.043	Negative charged surface: 90.5484	Volume: 203.75
Hydrophobic surface: 392.756	Hydrophilic surface: 33.836

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs02294200
NCID-ZINC01655621