MMsINC Database Search


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MMsINC code: MMs02488884

Type: Neutral
Formula: C₁₃H₁₆N₂O

SMILES:

O=C1NN(C2C1CCCC2)c1ccccc1

InChI:

InChI=1/C13H16N2O/c16-13-11-8-4-5-9-12(11)15(14-13)10-6-2-1-3-7-10/h1-3,6-7,11-12H,4-5,8-9H2,(H,14,16)/t11-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.1871 kcal/mol

Physical Properties
Molecular Weight: 216.284 g/mol	logS: -2.53453	SlogP: 2.0966	Reactive groups: 0

Topological Properties
Globularity: 0.227496	Sterimol/B1: 3.30389	Sterimol/B2: 3.97283	Sterimol/B3: 4.11969
Sterimol/B4: 5.01842	Sterimol/L: 11.8261

Surface and Volume Properties
Accessible surface: 417.976	Positive charged surface: 275.178	Negative charged surface: 142.798	Volume: 216.5
Hydrophobic surface: 345.8	Hydrophilic surface: 72.176

Pharmacophoric Properties
Hydrogen bond donors: 1	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.