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MMsINC code: MMs03213386

Type: Neutral
Formula: C₁₁H₁₈N₂

SMILES:

N(CC(N(C)C)C)c1ccccc1

InChI:

InChI=1/C11H18N2/c1-10(13(2)3)9-12-11-7-5-4-6-8-11/h4-8,10,12H,9H2,1-3H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.8334 kcal/mol

Physical Properties
Molecular Weight: 178.279 g/mol	logS: -1.40644	SlogP: 2.0486	Reactive groups: 0

Topological Properties
Globularity: 0.0929817	Sterimol/B1: 2.32351	Sterimol/B2: 2.78195	Sterimol/B3: 4.12586
Sterimol/B4: 5.2885	Sterimol/L: 12.8757

Surface and Volume Properties
Accessible surface: 412.452	Positive charged surface: 307.02	Negative charged surface: 105.433	Volume: 202.625
Hydrophobic surface: 379.666	Hydrophilic surface: 32.786

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

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Ions/Tautomers related molecules

MMs03213387
PUBCHEM-ZINC05141732