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ASINEX-ZINC04478368

MMsINC code: MMs00340399

Type: Tautomer
Formula: C₁₁H₁₂N₂

SMILES:

n1c2c(cc(cc2)CNC)ccc1

InChI:

InChI=1/C11H12N2/c1-12-8-9-4-5-11-10(7-9)3-2-6-13-11/h2-7,12H,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.8672 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 172.231 g/mol	logS: -1.71392	SlogP: 2.2206	Reactive groups: 0

Topological Properties
Globularity: 0.0379446	Sterimol/B1: 2.45151	Sterimol/B2: 3.2064	Sterimol/B3: 3.51102
Sterimol/B4: 4.91581	Sterimol/L: 12.9164

Surface and Volume Properties
Accessible surface: 390.189	Positive charged surface: 282.307	Negative charged surface: 102.703	Volume: 182.625
Hydrophobic surface: 341.89	Hydrophilic surface: 48.299

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

MMs00340398
ASINEX-ZINC04478368