MMsINC Database Search


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MMsINC code: MMs02816780

Type: Neutral
Formula: C₁₆H₁₆N₂O₂

SMILES:

O=C1NC(=O)C2C1CC(c1c2n(c2c1cccc2)C)C

InChI:

InChI=1/C16H16N2O2/c1-8-7-10-13(16(20)17-15(10)19)14-12(8)9-5-3-4-6-11(9)18(14)2/h3-6,8,10,13H,7H2,1-2H3,(H,17,19,20)/t8-,10+,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.2309 kcal/mol

Physical Properties
Molecular Weight: 268.316 g/mol	logS: -2.99736	SlogP: 2.4009	Reactive groups: 0

Topological Properties
Globularity: 0.144985	Sterimol/B1: 2.28376	Sterimol/B2: 2.77223	Sterimol/B3: 4.55952
Sterimol/B4: 7.25032	Sterimol/L: 12.0634

Surface and Volume Properties
Accessible surface: 449.235	Positive charged surface: 282.575	Negative charged surface: 161.195	Volume: 250.875
Hydrophobic surface: 327.474	Hydrophilic surface: 121.761

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.