MMsINC Database Search


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MMsINC code: MMs02092933

Type: Neutral
Formula: C₁₇H₁₆N₂O₂

SMILES:

O(C(=O)c1c(c[nH]c1N)-c1cc2c(cc1)cccc2)CC

InChI:

InChI=1/C17H16N2O2/c1-2-21-17(20)15-14(10-19-16(15)18)13-8-7-11-5-3-4-6-12(11)9-13/h3-10,19H,2,18H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1728 kcal/mol

Physical Properties
Molecular Weight: 280.327 g/mol	logS: -4.87344	SlogP: 3.5938	Reactive groups: 0

Topological Properties
Globularity: 0.128452	Sterimol/B1: 2.47253	Sterimol/B2: 2.51249	Sterimol/B3: 5.33128
Sterimol/B4: 8.84148	Sterimol/L: 13.968

Surface and Volume Properties
Accessible surface: 533.091	Positive charged surface: 310.024	Negative charged surface: 211.583	Volume: 275.5
Hydrophobic surface: 378.68	Hydrophilic surface: 154.411

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