MMsINC Database Search


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MMsINC code: MMs03321277

Type: Neutral
Formula: C₁₄H₁₈N₂O₂

SMILES:

O=C1NCCCCC1NC(=O)Cc1ccccc1

InChI:

InChI=1/C14H18N2O2/c17-13(10-11-6-2-1-3-7-11)16-12-8-4-5-9-15-14(12)18/h1-3,6-7,12H,4-5,8-10H2,(H,15,18)(H,16,17)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.9866 kcal/mol

Physical Properties
Molecular Weight: 246.31 g/mol	logS: -2.5192	SlogP: 1.01397	Reactive groups: 0

Topological Properties
Globularity: 0.0939347	Sterimol/B1: 2.75337	Sterimol/B2: 3.34729	Sterimol/B3: 4.39439
Sterimol/B4: 4.51366	Sterimol/L: 14.7067

Surface and Volume Properties
Accessible surface: 486.874	Positive charged surface: 329.976	Negative charged surface: 156.898	Volume: 245
Hydrophobic surface: 389.439	Hydrophilic surface: 97.435

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