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ASINEX-ZINC04219075

MMsINC code: MMs00319149

Type: Neutral
Formula: C₁₀H₁₅NO

SMILES:

O(CCNC)c1ccccc1C

InChI:

InChI=1/C10H15NO/c1-9-5-3-4-6-10(9)12-8-7-11-2/h3-6,11H,7-8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.9119 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 165.236 g/mol	logS: -1.36267	SlogP: 1.59322	Reactive groups: 0

Topological Properties
Globularity: 0.0446486	Sterimol/B1: 2.11085	Sterimol/B2: 2.66464	Sterimol/B3: 3.0538
Sterimol/B4: 6.44232	Sterimol/L: 12.852

Surface and Volume Properties
Accessible surface: 398.622	Positive charged surface: 297.272	Negative charged surface: 101.35	Volume: 183.625
Hydrophobic surface: 379.53	Hydrophilic surface: 19.092

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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Ions/Tautomers related molecules

MMs00319150
ASINEX-ZINC04219075