MMsINC Database Search


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MMsINC code: MMs03321283

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6046 kcal/mol

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

Topological Properties
Globularity: 0.107123	Sterimol/B1: 3.60137	Sterimol/B2: 3.65293	Sterimol/B3: 4.17309
Sterimol/B4: 4.29383	Sterimol/L: 13.8926

Surface and Volume Properties
Accessible surface: 471.891	Positive charged surface: 311.484	Negative charged surface: 160.407	Volume: 244.125
Hydrophobic surface: 384.203	Hydrophilic surface: 87.688

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.