MMsINC Database Search


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MMsINC code: MMs02520905

Type: Neutral
Formula: C₁₅H₁₈N₂O₂

SMILES:

O=C1Nc2c(cccc2)C(C1)CCC(=O)NC1CC1

InChI:

InChI=1/C15H18N2O2/c18-14(16-11-6-7-11)8-5-10-9-15(19)17-13-4-2-1-3-12(10)13/h1-4,10-11H,5-9H2,(H,16,18)(H,17,19)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.001 kcal/mol

Physical Properties
Molecular Weight: 258.321 g/mol	logS: -2.33596	SlogP: 2.1712	Reactive groups: 0

Topological Properties
Globularity: 0.0794748	Sterimol/B1: 2.45123	Sterimol/B2: 3.24639	Sterimol/B3: 3.60085
Sterimol/B4: 7.06427	Sterimol/L: 15.564

Surface and Volume Properties
Accessible surface: 507.564	Positive charged surface: 320.135	Negative charged surface: 187.429	Volume: 257.75
Hydrophobic surface: 350.217	Hydrophilic surface: 157.347

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.