MMsINC Database Search


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MMsINC code: MMs02259118

Type: Neutral
Formula: C₁₁H₁₈N₂

SMILES:

N(NC(Cc1ccccc1)C)(C)C

InChI:

InChI=1/C11H18N2/c1-10(12-13(2)3)9-11-7-5-4-6-8-11/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)=47.8555 kcal/mol

Physical Properties
Molecular Weight: 178.279 g/mol	logS: -1.10536	SlogP: 1.68377	Reactive groups: 0

Topological Properties
Globularity: 0.117513	Sterimol/B1: 1.969	Sterimol/B2: 2.38218	Sterimol/B3: 4.31657
Sterimol/B4: 5.00327	Sterimol/L: 12.801

Surface and Volume Properties
Accessible surface: 410.601	Positive charged surface: 308.288	Negative charged surface: 102.314	Volume: 205.75
Hydrophobic surface: 374.962	Hydrophilic surface: 35.639

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

MMs02259119
NCID-ZINC01607303