MMsINC Database Search


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MMsINC code: MMs02390551

Type: Neutral
Formula: C₁₄H₂₁NO₂

SMILES:

O1CCN(C)C(CCC)C1(O)c1ccccc1

InChI:

InChI=1/C14H21NO2/c1-3-7-13-14(16,17-11-10-15(13)2)12-8-5-4-6-9-12/h4-6,8-9,13,16H,3,7,10-11H2,1-2H3/t13-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8713 kcal/mol

Physical Properties
Molecular Weight: 235.327 g/mol	logS: -2.44543	SlogP: 2.2739	Reactive groups: 0

Topological Properties
Globularity: 0.206259	Sterimol/B1: 2.01313	Sterimol/B2: 3.62668	Sterimol/B3: 3.89536
Sterimol/B4: 8.5033	Sterimol/L: 12.3213

Surface and Volume Properties
Accessible surface: 448.727	Positive charged surface: 338.24	Negative charged surface: 110.487	Volume: 245.25
Hydrophobic surface: 399	Hydrophilic surface: 49.727

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02390552
NCID-ZINC04537184