MMsINC Database Search


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MMsINC code: MMs00635642

Type: Neutral
Formula: C₁₆H₁₈N₂O₃

SMILES:

O=C1N(C)C(=O)c2c1cc(cc2)C(=O)NC1CCCCC1

InChI:

InChI=1/C16H18N2O3/c1-18-15(20)12-8-7-10(9-13(12)16(18)21)14(19)17-11-5-3-2-4-6-11/h7-9,11H,2-6H2,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.2163 kcal/mol

Physical Properties
Molecular Weight: 286.331 g/mol	logS: -3.552	SlogP: 1.9749	Reactive groups: 0

Topological Properties
Globularity: 0.032588	Sterimol/B1: 3.18997	Sterimol/B2: 3.23568	Sterimol/B3: 3.55807
Sterimol/B4: 4.70352	Sterimol/L: 17.2357

Surface and Volume Properties
Accessible surface: 527.386	Positive charged surface: 357.305	Negative charged surface: 170.081	Volume: 273.625
Hydrophobic surface: 405.271	Hydrophilic surface: 122.115

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: no related molecules available.