MMsINC Database Search


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MMsINC code: MMs03429653

Type: Neutral
Formula: C₁₅H₁₈N₂O₂

SMILES:

Oc1ccccc1CNC1=CC(CC)=C(NC1=O)C

InChI:

InChI=1/C15H18N2O2/c1-3-11-8-13(15(19)17-10(11)2)16-9-12-6-4-5-7-14(12)18/h4-8,16,18H,3,9H2,1-2H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9871 kcal/mol

Physical Properties
Molecular Weight: 258.321 g/mol	logS: -2.76711	SlogP: 2.4459	Reactive groups: 0

Topological Properties
Globularity: 0.0752316	Sterimol/B1: 2.19234	Sterimol/B2: 3.81576	Sterimol/B3: 3.90928
Sterimol/B4: 6.29452	Sterimol/L: 14.9272

Surface and Volume Properties
Accessible surface: 501.802	Positive charged surface: 319.871	Negative charged surface: 181.932	Volume: 257.875
Hydrophobic surface: 366.414	Hydrophilic surface: 135.388

Pharmacophoric Properties
Hydrogen bond donors: 3	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.