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NCID-ZINC01768315

MMsINC code: MMs02370494

Type: Neutral
Formula: C₉H₁₄N₂

SMILES:

N(N)C(Cc1ccccc1)C

InChI:

InChI=1/C9H14N2/c1-8(11-10)7-9-5-3-2-4-6-9/h2-6,8,11H,7,10H2,1H3/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.2536 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 150.225 g/mol	logS: -1.41841	SlogP: 1.08087	Reactive groups: 0

Topological Properties
Globularity: 0.0855292	Sterimol/B1: 2.86455	Sterimol/B2: 2.90516	Sterimol/B3: 3.13898
Sterimol/B4: 4.96943	Sterimol/L: 10.9764

Surface and Volume Properties
Accessible surface: 353.871	Positive charged surface: 232.27	Negative charged surface: 121.601	Volume: 169.625
Hydrophobic surface: 260.411	Hydrophilic surface: 93.46

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02370495
NCID-ZINC01768315