MMsINC Database Search


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MMsINC code: MMs02450164

Type: Neutral
Formula: C₁₁H₁₄N₂O

SMILES:

O=C(NC1CCc2c1cccc2)NC

InChI:

InChI=1/C11H14N2O/c1-12-11(14)13-10-7-6-8-4-2-3-5-9(8)10/h2-5,10H,6-7H2,1H3,(H2,12,13,14)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=1.5187 kcal/mol

Physical Properties
Molecular Weight: 190.246 g/mol	logS: -1.75787	SlogP: 1.69837	Reactive groups: 1

Topological Properties
Globularity: 0.0627485	Sterimol/B1: 2.77409	Sterimol/B2: 3.01354	Sterimol/B3: 4.44712
Sterimol/B4: 5.15451	Sterimol/L: 12.59

Surface and Volume Properties
Accessible surface: 408.56	Positive charged surface: 291.089	Negative charged surface: 117.471	Volume: 194.125
Hydrophobic surface: 342.522	Hydrophilic surface: 66.038

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.