MMsINC Database Search


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MMsINC code: MMs02138459

Type: Neutral
Formula: C₁₄H₂₁NO₂

SMILES:

OC1(CCN(CC1)Cc1ccccc1)CCO

InChI:

InChI=1/C14H21NO2/c16-11-8-14(17)6-9-15(10-7-14)12-13-4-2-1-3-5-13/h1-5,16-17H,6-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.3603 kcal/mol

Physical Properties
Molecular Weight: 235.327 g/mol	logS: -1.6054	SlogP: 1.6623	Reactive groups: 0

Topological Properties
Globularity: 0.110296	Sterimol/B1: 2.57699	Sterimol/B2: 3.15549	Sterimol/B3: 3.94056
Sterimol/B4: 5.95785	Sterimol/L: 14.0648

Surface and Volume Properties
Accessible surface: 473.65	Positive charged surface: 339.624	Negative charged surface: 134.027	Volume: 246.25
Hydrophobic surface: 384.407	Hydrophilic surface: 89.243

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs02138460
MAYBRIDGE-ZINC00136661