MMsINC Database Search


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MMsINC code: MMs02011229

Type: Neutral
Formula: C₁₄H₁₆N₂O₂

SMILES:

O=C(C(=O)NCC)c1c2c(n(C)c1C)cccc2

InChI:

InChI=1/C14H16N2O2/c1-4-15-14(18)13(17)12-9(2)16(3)11-8-6-5-7-10(11)12/h5-8H,4H2,1-3H3,(H,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1477 kcal/mol

Physical Properties
Molecular Weight: 244.294 g/mol	logS: -2.68687	SlogP: 2.16472	Reactive groups: 0

Topological Properties
Globularity: 0.0530499	Sterimol/B1: 2.93294	Sterimol/B2: 3.95324	Sterimol/B3: 5.23202
Sterimol/B4: 5.27368	Sterimol/L: 14.1741

Surface and Volume Properties
Accessible surface: 489.891	Positive charged surface: 306.322	Negative charged surface: 179.28	Volume: 244.375
Hydrophobic surface: 392.662	Hydrophilic surface: 97.229

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.