MMsINC Database Search


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MMsINC code: MMs02064499

Type: Neutral
Formula: C₁₅H₁₈N₂O₂

SMILES:

O=C1N2CCCc3cc(NC(=O)CCC)cc(C1)c23

InChI:

InChI=1/C15H18N2O2/c1-2-4-13(18)16-12-7-10-5-3-6-17-14(19)9-11(8-12)15(10)17/h7-8H,2-6,9H2,1H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.5933 kcal/mol

Physical Properties
Molecular Weight: 258.321 g/mol	logS: -2.97693	SlogP: 2.26044	Reactive groups: 0

Topological Properties
Globularity: 0.0298399	Sterimol/B1: 2.78413	Sterimol/B2: 3.12927	Sterimol/B3: 4.2446
Sterimol/B4: 5.03811	Sterimol/L: 15.6523

Surface and Volume Properties
Accessible surface: 496.571	Positive charged surface: 366.241	Negative charged surface: 130.33	Volume: 253.75
Hydrophobic surface: 382.59	Hydrophilic surface: 113.981

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.