MMsINC Database Search


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MMsINC code: MMs00102296

Type: Neutral
Formula: C₁₄H₂₁NO₂

SMILES:

O(C)c1cc(OC)ccc1CNC1CCCC1

InChI:

InChI=1/C14H21NO2/c1-16-13-8-7-11(14(9-13)17-2)10-15-12-5-3-4-6-12/h7-9,12,15H,3-6,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.6621 kcal/mol

Physical Properties
Molecular Weight: 235.327 g/mol	logS: -2.18206	SlogP: 3.0024	Reactive groups: 0

Topological Properties
Globularity: 0.0653636	Sterimol/B1: 2.25718	Sterimol/B2: 2.91432	Sterimol/B3: 3.96862
Sterimol/B4: 7.36093	Sterimol/L: 15.0828

Surface and Volume Properties
Accessible surface: 502.327	Positive charged surface: 407.932	Negative charged surface: 94.3948	Volume: 251.125
Hydrophobic surface: 475.698	Hydrophilic surface: 26.629

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00102297
ASINEX-ZINC00263102