MMsINC Database Search


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MMsINC code: MMs03263870

Type: Neutral
Formula: C₁₃H₁₈N₂O₂

SMILES:

O(CCCC)c1cc(O)c(cc1)C=1NCCN=1

InChI:

InChI=1/C13H18N2O2/c1-2-3-8-17-10-4-5-11(12(16)9-10)13-14-6-7-15-13/h4-5,9,16H,2-3,6-8H2,1H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.1163 kcal/mol

Physical Properties
Molecular Weight: 234.299 g/mol	logS: -2.50725	SlogP: 1.9209	Reactive groups: 0

Topological Properties
Globularity: 0.0154647	Sterimol/B1: 2.42235	Sterimol/B2: 2.46976	Sterimol/B3: 3.20418
Sterimol/B4: 4.61392	Sterimol/L: 16.6774

Surface and Volume Properties
Accessible surface: 492.887	Positive charged surface: 382.656	Negative charged surface: 110.231	Volume: 238
Hydrophobic surface: 372.143	Hydrophilic surface: 120.744

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: no related molecules available.