MMsINC Database Search


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MMsINC code: MMs03188862

Type: Neutral
Formula: C₁₄H₁₈N₂O

SMILES:

O=C1N(c2c(C1)cccc2)CN1CCCCC1

InChI:

InChI=1/C14H18N2O/c17-14-10-12-6-2-3-7-13(12)16(14)11-15-8-4-1-5-9-15/h2-3,6-7H,1,4-5,8-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.3567 kcal/mol

Physical Properties
Molecular Weight: 230.311 g/mol	logS: -2.02239	SlogP: 2.01907	Reactive groups: 0

Topological Properties
Globularity: 0.120106	Sterimol/B1: 2.8016	Sterimol/B2: 3.35608	Sterimol/B3: 4.33482
Sterimol/B4: 5.93601	Sterimol/L: 12.7151

Surface and Volume Properties
Accessible surface: 454.987	Positive charged surface: 325.061	Negative charged surface: 129.926	Volume: 238.625
Hydrophobic surface: 413.281	Hydrophilic surface: 41.706

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.