MMsINC Database Search


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MMsINC code: MMs00052078

Type: Neutral
Formula: C₁₀H₁₆N₂

SMILES:

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

InChI:

InChI=1/C10H16N2/c1-12(2)8-10(11)9-6-4-3-5-7-9/h3-7,10H,8,11H2,1-2H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.4072 kcal/mol

Physical Properties
Molecular Weight: 164.252 g/mol	logS: -0.94769	SlogP: 1.3435	Reactive groups: 0

Topological Properties
Globularity: 0.120002	Sterimol/B1: 2.53365	Sterimol/B2: 3.58424	Sterimol/B3: 3.60637
Sterimol/B4: 4.79456	Sterimol/L: 12.2261

Surface and Volume Properties
Accessible surface: 390.054	Positive charged surface: 290.262	Negative charged surface: 99.7919	Volume: 186
Hydrophobic surface: 343.056	Hydrophilic surface: 46.998

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

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Ions/Tautomers related molecules

MMs00052079
APOLLO-ZINC02386714