MMsINC Database Search


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MMsINC code: MMs00091387

Type: Neutral
Formula: C₁₄H₂₂N₂O

SMILES:

OC1CCN(CC1)Cc1ccc(N(C)C)cc1

InChI:

InChI=1/C14H22N2O/c1-15(2)13-5-3-12(4-6-13)11-16-9-7-14(17)8-10-16/h3-6,14,17H,7-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3245 kcal/mol

Physical Properties
Molecular Weight: 234.343 g/mol	logS: -1.53358	SlogP: 1.9757	Reactive groups: 0

Topological Properties
Globularity: 0.0937117	Sterimol/B1: 2.51318	Sterimol/B2: 3.32849	Sterimol/B3: 3.74519
Sterimol/B4: 5.47636	Sterimol/L: 14.322

Surface and Volume Properties
Accessible surface: 485.852	Positive charged surface: 398.508	Negative charged surface: 87.3438	Volume: 250.125
Hydrophobic surface: 429.083	Hydrophilic surface: 56.769

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs00091388
ASINEX-ZINC00202031