MMsINC Database Search


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MMsINC code: MMs00095709

Type: Neutral
Formula: C₁₃H₂₀N₂O₂

SMILES:

O(CCN1CCNCC1)c1cc(OC)ccc1

InChI:

InChI=1/C13H20N2O2/c1-16-12-3-2-4-13(11-12)17-10-9-15-7-5-14-6-8-15/h2-4,11,14H,5-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7798 kcal/mol

Physical Properties
Molecular Weight: 236.315 g/mol	logS: -1.29931	SlogP: 0.9792	Reactive groups: 0

Topological Properties
Globularity: 0.0881928	Sterimol/B1: 2.38896	Sterimol/B2: 3.63057	Sterimol/B3: 4.17133
Sterimol/B4: 5.48187	Sterimol/L: 14.6581

Surface and Volume Properties
Accessible surface: 494.593	Positive charged surface: 408.673	Negative charged surface: 85.9199	Volume: 245.125
Hydrophobic surface: 446.891	Hydrophilic surface: 47.702

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

MMs00095710
ASINEX-ZINC00235882