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IFLAB-ZINC02455201

MMsINC code: MMs01989016

Type: Tautomer
Formula: C₁₁H₁₄N₂

SMILES:

n1(c2c(cc1C)cccc2)CCN

InChI:

InChI=1/C11H14N2/c1-9-8-10-4-2-3-5-11(10)13(9)7-6-12/h2-5,8H,6-7,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.3661 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 174.247 g/mol	logS: -1.57354	SlogP: 2.17482	Reactive groups: 0

Topological Properties
Globularity: 0.0717218	Sterimol/B1: 2.47753	Sterimol/B2: 2.61792	Sterimol/B3: 2.88703
Sterimol/B4: 6.80342	Sterimol/L: 11.6023

Surface and Volume Properties
Accessible surface: 391.24	Positive charged surface: 250.681	Negative charged surface: 134.995	Volume: 189.25
Hydrophobic surface: 319.67	Hydrophilic surface: 71.57

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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:

MMs01989015
IFLAB-ZINC02455201