MMsINC Database Search


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MMsINC code: MMs02223783

Type: Neutral
Formula: C₁₄H₂₀N₂O₂

SMILES:

OC(=O)CCN1CCN(CC1)c1cc(ccc1)C

InChI:

InChI=1/C14H20N2O2/c1-12-3-2-4-13(11-12)16-9-7-15(8-10-16)6-5-14(17)18/h2-4,11H,5-10H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.793 kcal/mol

Physical Properties
Molecular Weight: 248.326 g/mol	logS: -1.7107	SlogP: 1.59172	Reactive groups: 0

Topological Properties
Globularity: 0.0404271	Sterimol/B1: 2.38522	Sterimol/B2: 3.00926	Sterimol/B3: 3.35107
Sterimol/B4: 5.90335	Sterimol/L: 16.1222

Surface and Volume Properties
Accessible surface: 492.781	Positive charged surface: 346.667	Negative charged surface: 146.115	Volume: 252.75
Hydrophobic surface: 379.53	Hydrophilic surface: 113.251

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.