MMsINC Database Search


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MMsINC code: MMs03950806

Type: Neutral
Formula: C₁₄H₂₀N₂O₂

SMILES:

O(Cc1ccccc1)C(=O)N1CCC(N)CCC1

InChI:

InChI=1/C14H20N2O2/c15-13-7-4-9-16(10-8-13)14(17)18-11-12-5-2-1-3-6-12/h1-3,5-6,13H,4,7-11,15H2/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.4782 kcal/mol

Physical Properties
Molecular Weight: 248.326 g/mol	logS: -1.94735	SlogP: 2.4028	Reactive groups: 0

Topological Properties
Globularity: 0.102872	Sterimol/B1: 3.07545	Sterimol/B2: 3.44641	Sterimol/B3: 3.78552
Sterimol/B4: 4.97129	Sterimol/L: 14.5238

Surface and Volume Properties
Accessible surface: 495.166	Positive charged surface: 349.049	Negative charged surface: 146.117	Volume: 253.75
Hydrophobic surface: 399.483	Hydrophilic surface: 95.683

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03950807
TYGER-ZINC04204310