MMsINC Database Search


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MMsINC code: MMs02449922

Type: Neutral
Formula: C₁₂H₁₆N₂O

SMILES:

O=C(NC1CCc2c1cccc2)N(C)C

InChI:

InChI=1/C12H16N2O/c1-14(2)12(15)13-11-8-7-9-5-3-4-6-10(9)11/h3-6,11H,7-8H2,1-2H3,(H,13,15)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.3473 kcal/mol

Physical Properties
Molecular Weight: 204.273 g/mol	logS: -1.65188	SlogP: 2.04057	Reactive groups: 0

Topological Properties
Globularity: 0.103966	Sterimol/B1: 2.80246	Sterimol/B2: 3.98232	Sterimol/B3: 4.08987
Sterimol/B4: 5.40596	Sterimol/L: 12.6468

Surface and Volume Properties
Accessible surface: 434.778	Positive charged surface: 320.414	Negative charged surface: 114.364	Volume: 213
Hydrophobic surface: 404.491	Hydrophilic surface: 30.287

Pharmacophoric Properties
Hydrogen bond donors: 1	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.