MMsINC Database Search


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MMsINC code: MMs02335469

Type: Neutral
Formula: C₁₆H₁₆N₂O

SMILES:

O=C(NC1C(C1c1ccccc1)c1ccccc1)N

InChI:

InChI=1/C16H16N2O/c17-16(19)18-15-13(11-7-3-1-4-8-11)14(15)12-9-5-2-6-10-12/h1-10,13-15H,(H3,17,18,19)/t13-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.1068 kcal/mol

Physical Properties
Molecular Weight: 252.317 g/mol	logS: -3.26702	SlogP: 2.6045	Reactive groups: 0

Topological Properties
Globularity: 0.120834	Sterimol/B1: 2.668	Sterimol/B2: 3.26187	Sterimol/B3: 3.3929
Sterimol/B4: 8.04736	Sterimol/L: 13.9203

Surface and Volume Properties
Accessible surface: 502.66	Positive charged surface: 288.538	Negative charged surface: 214.122	Volume: 256.625
Hydrophobic surface: 385.065	Hydrophilic surface: 117.595

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

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.