MMsINC Database Search


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MMsINC code: MMs00095621

Type: Neutral
Formula: C₁₃H₂₀N₂O

SMILES:

O(CCN1CCNCC1)c1ccccc1C

InChI:

InChI=1/C13H20N2O/c1-12-4-2-3-5-13(12)16-11-10-15-8-6-14-7-9-15/h2-5,14H,6-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4132 kcal/mol

Physical Properties
Molecular Weight: 220.316 g/mol	logS: -1.4094	SlogP: 1.27902	Reactive groups: 0

Topological Properties
Globularity: 0.131512	Sterimol/B1: 2.18122	Sterimol/B2: 3.54785	Sterimol/B3: 4.25816
Sterimol/B4: 6.28492	Sterimol/L: 13.5577

Surface and Volume Properties
Accessible surface: 471.303	Positive charged surface: 372.927	Negative charged surface: 98.3765	Volume: 236
Hydrophobic surface: 439.104	Hydrophilic surface: 32.199

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

MMs00095622
ASINEX-ZINC00235579