MMsINC Database Search


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MMsINC code: MMs03887778

Type: Neutral
Formula: C₁₃H₂₁NO₂

SMILES:

O(C)c1cc(OC)ccc1CNCC(C)C

InChI:

InChI=1/C13H21NO2/c1-10(2)8-14-9-11-5-6-12(15-3)7-13(11)16-4/h5-7,10,14H,8-9H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.1113 kcal/mol

Physical Properties
Molecular Weight: 223.316 g/mol	logS: -1.95689	SlogP: 2.7158	Reactive groups: 0

Topological Properties
Globularity: 0.0728077	Sterimol/B1: 3.11291	Sterimol/B2: 3.39112	Sterimol/B3: 3.62533
Sterimol/B4: 6.36426	Sterimol/L: 15.38

Surface and Volume Properties
Accessible surface: 488.671	Positive charged surface: 396.951	Negative charged surface: 91.7205	Volume: 244
Hydrophobic surface: 419.993	Hydrophilic surface: 68.678

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

MMs03887779
PUBCHEM-ZINC06883613