MMsINC Database Search


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MMsINC code: MMs02313317

Type: Neutral
Formula: C₁₁H₁₆N₂O

SMILES:

O=C(NNCc1ccccc1)C(C)C

InChI:

InChI=1/C11H16N2O/c1-9(2)11(14)13-12-8-10-6-4-3-5-7-10/h3-7,9,12H,8H2,1-2H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.5348 kcal/mol

Physical Properties
Molecular Weight: 192.262 g/mol	logS: -1.6392	SlogP: 1.7298	Reactive groups: 0

Topological Properties
Globularity: 0.0682581	Sterimol/B1: 2.4087	Sterimol/B2: 2.70321	Sterimol/B3: 4.24399
Sterimol/B4: 4.41496	Sterimol/L: 14.6231

Surface and Volume Properties
Accessible surface: 442.765	Positive charged surface: 280.559	Negative charged surface: 162.206	Volume: 205.125
Hydrophobic surface: 337.32	Hydrophilic surface: 105.445

Pharmacophoric Properties
Hydrogen bond donors: 2	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.