MMsINC Database Search


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MMsINC code: MMs00323009

Type: Neutral
Formula: C₁₂H₁₆N₂O

SMILES:

O=C(NC1CCNCC1)c1ccccc1

InChI:

InChI=1/C12H16N2O/c15-12(10-4-2-1-3-5-10)14-11-6-8-13-9-7-11/h1-5,11,13H,6-9H2,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.371 kcal/mol

Physical Properties
Molecular Weight: 204.273 g/mol	logS: -1.85033	SlogP: 1.1684	Reactive groups: 0

Topological Properties
Globularity: 0.0643833	Sterimol/B1: 3.01733	Sterimol/B2: 3.33587	Sterimol/B3: 3.39454
Sterimol/B4: 4.08224	Sterimol/L: 13.7469

Surface and Volume Properties
Accessible surface: 430.753	Positive charged surface: 296.107	Negative charged surface: 134.646	Volume: 210.375
Hydrophobic surface: 366.442	Hydrophilic surface: 64.311

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs00323010
ASINEX-ZINC04290748