MMsINC Database Search


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MMsINC code: MMs00338392

Type: Neutral
Formula: C₁₅H₂₂N₂O₂

SMILES:

O(CC)c1ccc(cc1)C(=O)NCCN1CCCC1

InChI:

InChI=1/C15H22N2O2/c1-2-19-14-7-5-13(6-8-14)15(18)16-9-12-17-10-3-4-11-17/h5-8H,2-4,9-12H2,1H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.2501 kcal/mol

Physical Properties
Molecular Weight: 262.353 g/mol	logS: -2.35887	SlogP: 1.9109	Reactive groups: 0

Topological Properties
Globularity: 0.0220589	Sterimol/B1: 2.53884	Sterimol/B2: 2.99671	Sterimol/B3: 3.45107
Sterimol/B4: 5.95627	Sterimol/L: 18.1969

Surface and Volume Properties
Accessible surface: 551.451	Positive charged surface: 405.391	Negative charged surface: 146.06	Volume: 273.25
Hydrophobic surface: 473.3	Hydrophilic surface: 78.151

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

MMs00338393
ASINEX-ZINC04454500