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NCID-ZINC01733288

MMsINC code: MMs02355797

Type: Tautomer
Formula: C₉H₁₄N₂

SMILES:

N(CC(N)C)c1ccccc1

InChI:

InChI=1/C9H14N2/c1-8(10)7-11-9-5-3-2-4-6-9/h2-6,8,11H,7,10H2,1H3/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.722 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 150.225 g/mol	logS: -1.19991	SlogP: 1.4457	Reactive groups: 0

Topological Properties
Globularity: 0.0438311	Sterimol/B1: 2.67114	Sterimol/B2: 3.05892	Sterimol/B3: 3.08576
Sterimol/B4: 4.6043	Sterimol/L: 12.5065

Surface and Volume Properties
Accessible surface: 375.601	Positive charged surface: 255.636	Negative charged surface: 119.965	Volume: 170
Hydrophobic surface: 284.007	Hydrophilic surface: 91.594

Pharmacophoric Properties
Hydrogen bond donors: 2	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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Parent related molecule:

MMs02355796
NCID-ZINC01733288