MMsINC Database Search


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MMsINC code: MMs00758486

Type: Neutral
Formula: C₁₂H₁₆N₂O

SMILES:

O=C(NC1CCCc2c1cccc2)NC

InChI:

InChI=1/C12H16N2O/c1-13-12(15)14-11-8-4-6-9-5-2-3-7-10(9)11/h2-3,5,7,11H,4,6,8H2,1H3,(H2,13,14,15)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.61611 kcal/mol

Physical Properties
Molecular Weight: 204.273 g/mol	logS: -2.27309	SlogP: 2.08847	Reactive groups: 1

Topological Properties
Globularity: 0.0691153	Sterimol/B1: 2.83348	Sterimol/B2: 2.94314	Sterimol/B3: 4.71316
Sterimol/B4: 5.14261	Sterimol/L: 12.4094

Surface and Volume Properties
Accessible surface: 421.363	Positive charged surface: 309.277	Negative charged surface: 112.086	Volume: 209.375
Hydrophobic surface: 357.004	Hydrophilic surface: 64.359

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.