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ENAMINE-ZINC04218301

MMsINC code: MMs01535226

Type: Neutral
Formula: C₁₀H₁₅NO

SMILES:

O(Cc1ccccc1)CCCN

InChI:

InChI=1/C10H15NO/c11-7-4-8-12-9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.2523 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 165.236 g/mol	logS: -1.39421	SlogP: 1.8184	Reactive groups: 0

Topological Properties
Globularity: 0.0721111	Sterimol/B1: 2.33615	Sterimol/B2: 3.57645	Sterimol/B3: 3.8048
Sterimol/B4: 4.08273	Sterimol/L: 14.2861

Surface and Volume Properties
Accessible surface: 415.02	Positive charged surface: 294.916	Negative charged surface: 120.104	Volume: 183.125
Hydrophobic surface: 336.422	Hydrophilic surface: 78.598

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

MMs01535227
ENAMINE-ZINC04218301