MMsINC Database Search


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MMsINC code: MMs02862301

Type: Neutral
Formula: C₁₁H₁₆N₂O

SMILES:

O=C(NNC(CC)c1ccccc1)C

InChI:

InChI=1/C11H16N2O/c1-3-11(13-12-9(2)14)10-7-5-4-6-8-10/h4-8,11,13H,3H2,1-2H3,(H,12,14)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9309 kcal/mol

Physical Properties
Molecular Weight: 192.262 g/mol	logS: -1.76464	SlogP: 1.8739	Reactive groups: 0

Topological Properties
Globularity: 0.138	Sterimol/B1: 2.38691	Sterimol/B2: 2.79772	Sterimol/B3: 4.04826
Sterimol/B4: 6.27182	Sterimol/L: 13.116

Surface and Volume Properties
Accessible surface: 424.207	Positive charged surface: 256.156	Negative charged surface: 168.052	Volume: 204.875
Hydrophobic surface: 343.804	Hydrophilic surface: 80.403

Pharmacophoric Properties
Hydrogen bond donors: 2	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.