MMsINC Database Search


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MMsINC code: MMs03033041

Type: Neutral
Formula: C₁₁H₁₆N₂O

SMILES:

O=C(NNC(Cc1ccccc1)C)C

InChI:

InChI=1/C11H16N2O/c1-9(12-13-10(2)14)8-11-6-4-3-5-7-11/h3-7,9,12H,8H2,1-2H3,(H,13,14)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.5069 kcal/mol

Physical Properties
Molecular Weight: 192.262 g/mol	logS: -1.62434	SlogP: 1.25827	Reactive groups: 0

Topological Properties
Globularity: 0.175998	Sterimol/B1: 2.28083	Sterimol/B2: 3.53402	Sterimol/B3: 3.58117
Sterimol/B4: 7.10571	Sterimol/L: 11.4265

Surface and Volume Properties
Accessible surface: 431.871	Positive charged surface: 264.747	Negative charged surface: 167.125	Volume: 205.125
Hydrophobic surface: 351.97	Hydrophilic surface: 79.901

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.