MMsINC Database Search


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MMsINC code: MMs00044420

Type: Neutral
Formula: C₁₄H₂₂N₂O₂

SMILES:

O(C)c1cccc(OC)c1CN1CCC(N)CC1

InChI:

InChI=1/C14H22N2O2/c1-17-13-4-3-5-14(18-2)12(13)10-16-8-6-11(15)7-9-16/h3-5,11H,6-10,15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.6037 kcal/mol

Physical Properties
Molecular Weight: 250.342 g/mol	logS: -1.60083	SlogP: 1.8933	Reactive groups: 0

Topological Properties
Globularity: 0.159352	Sterimol/B1: 2.20908	Sterimol/B2: 3.15623	Sterimol/B3: 3.78991
Sterimol/B4: 9.47999	Sterimol/L: 12.768

Surface and Volume Properties
Accessible surface: 492.598	Positive charged surface: 416.752	Negative charged surface: 75.8457	Volume: 259.25
Hydrophobic surface: 425.07	Hydrophilic surface: 67.528

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs00044421
APOLLO-ZINC00154317