MMsINC Database Search


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MMsINC code: MMs02289860

Type: Neutral
Formula: C₁₄H₁₆N₂O₂

SMILES:

O=C1N2C(CC1)c1cc(ccc1N(C2)C(=O)C)C

InChI:

InChI=1/C14H16N2O2/c1-9-3-4-12-11(7-9)13-5-6-14(18)16(13)8-15(12)10(2)17/h3-4,7,13H,5-6,8H2,1-2H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.934 kcal/mol

Physical Properties
Molecular Weight: 244.294 g/mol	logS: -2.08927	SlogP: 2.07802	Reactive groups: 0

Topological Properties
Globularity: 0.0813975	Sterimol/B1: 2.99099	Sterimol/B2: 3.53132	Sterimol/B3: 4.49366
Sterimol/B4: 5.95576	Sterimol/L: 11.5823

Surface and Volume Properties
Accessible surface: 450.343	Positive charged surface: 288.919	Negative charged surface: 161.423	Volume: 237
Hydrophobic surface: 367.647	Hydrophilic surface: 82.696

Pharmacophoric Properties
Hydrogen bond donors: 0	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.