MMsINC Database Search


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MMsINC code: MMs00412530

Type: Neutral
Formula: C₁₅H₁₈N₂O₂

SMILES:

O=C1N(C(=O)CC1NC1CCCC1)c1ccccc1

InChI:

InChI=1/C15H18N2O2/c18-14-10-13(16-11-6-4-5-7-11)15(19)17(14)12-8-2-1-3-9-12/h1-3,8-9,11,13,16H,4-7,10H2/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9424 kcal/mol

Physical Properties
Molecular Weight: 258.321 g/mol	logS: -2.62191	SlogP: 1.8507	Reactive groups: 0

Topological Properties
Globularity: 0.068568	Sterimol/B1: 2.74239	Sterimol/B2: 2.98404	Sterimol/B3: 3.24026
Sterimol/B4: 6.48077	Sterimol/L: 14.7351

Surface and Volume Properties
Accessible surface: 492.023	Positive charged surface: 319.822	Negative charged surface: 172.201	Volume: 255.625
Hydrophobic surface: 420.483	Hydrophilic surface: 71.54

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.