MMsINC Database Search


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MMsINC code: MMs02881666

Type: Neutral
Formula: C₁₁H₂₀N₂O

SMILES:

O(CCCNCc1n(ccc1)C)CC

InChI:

InChI=1/C11H20N2O/c1-3-14-9-5-7-12-10-11-6-4-8-13(11)2/h4,6,8,12H,3,5,7,9-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.73722 kcal/mol

Physical Properties
Molecular Weight: 196.294 g/mol	logS: -0.28715	SlogP: 2.1669	Reactive groups: 0

Topological Properties
Globularity: 0.0533586	Sterimol/B1: 2.21894	Sterimol/B2: 3.80717	Sterimol/B3: 4.12272
Sterimol/B4: 4.36538	Sterimol/L: 16.1416

Surface and Volume Properties
Accessible surface: 478.236	Positive charged surface: 372.761	Negative charged surface: 105.475	Volume: 222.5
Hydrophobic surface: 405.866	Hydrophilic surface: 72.37

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

MMs02881667
PUBCHEM-ZINC02178151