MMsINC Database Search


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MMsINC code: MMs00120977

Type: Neutral
Formula: C₁₄H₁₆N₂O₂

SMILES:

O=C1N(CCC1)c1ccc(N2CCCC2=O)cc1

InChI:

InChI=1/C14H16N2O2/c17-13-3-1-9-15(13)11-5-7-12(8-6-11)16-10-2-4-14(16)18/h5-8H,1-4,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.4313 kcal/mol

Physical Properties
Molecular Weight: 244.294 g/mol	logS: -2.04214	SlogP: 1.9402	Reactive groups: 0

Topological Properties
Globularity: 0.0224941	Sterimol/B1: 2.48545	Sterimol/B2: 2.85143	Sterimol/B3: 3.09827
Sterimol/B4: 5.2856	Sterimol/L: 14.6248

Surface and Volume Properties
Accessible surface: 457.189	Positive charged surface: 311.95	Negative charged surface: 145.239	Volume: 236.75
Hydrophobic surface: 386.148	Hydrophilic surface: 71.041

Pharmacophoric Properties
Hydrogen bond donors: 0	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.