MMsINC Database Search


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MMsINC code: MMs00496626

Type: Neutral
Formula: C₁₄H₁₉NO₂

SMILES:

Oc1cc(ccc1O)CC1N2CCC(C1)CC2

InChI:

InChI=1/C14H19NO2/c16-13-2-1-11(9-14(13)17)8-12-7-10-3-5-15(12)6-4-10/h1-2,9-10,12,16-17H,3-8H2/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.6486 kcal/mol

Physical Properties
Molecular Weight: 233.311 g/mol	logS: -1.57322	SlogP: 2.12457	Reactive groups: 0

Topological Properties
Globularity: 0.14533	Sterimol/B1: 2.51001	Sterimol/B2: 3.40157	Sterimol/B3: 4.10601
Sterimol/B4: 5.70108	Sterimol/L: 12.9724

Surface and Volume Properties
Accessible surface: 443.987	Positive charged surface: 330.846	Negative charged surface: 113.142	Volume: 233.375
Hydrophobic surface: 346.421	Hydrophilic surface: 97.566

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

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

MMs00496627
CHEMBLOCK-ZINC00092972