MMsINC Database Search


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MMsINC code: MMs03396806

Type: Neutral
Formula: C₁₅H₁₈N₂O₂

SMILES:

O=C1Nc2c(cccc2)C(=C1)CN(C(=O)CCC)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.5905 kcal/mol

Physical Properties
Molecular Weight: 258.321 g/mol	logS: -3.01571	SlogP: 2.2806	Reactive groups: 0

Topological Properties
Globularity: 0.112855	Sterimol/B1: 2.4654	Sterimol/B2: 4.59797	Sterimol/B3: 5.2165
Sterimol/B4: 5.60966	Sterimol/L: 14.2635

Surface and Volume Properties
Accessible surface: 489.843	Positive charged surface: 332.094	Negative charged surface: 157.749	Volume: 257.875
Hydrophobic surface: 361.621	Hydrophilic surface: 128.222

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.