MMsINC Database Search


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MMsINC code: MMs03494384

Type: Neutral
Formula: C₁₄H₁₆N₂O

SMILES:

O(C)c1cc2c(nc3c(CCCC3)c2N)cc1

InChI:

InChI=1/C14H16N2O/c1-17-9-6-7-13-11(8-9)14(15)10-4-2-3-5-12(10)16-13/h6-8H,2-5H2,1H3,(H2,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4859 kcal/mol

Physical Properties
Molecular Weight: 228.295 g/mol	logS: -2.83349	SlogP: 2.70434	Reactive groups: 0

Topological Properties
Globularity: 0.024734	Sterimol/B1: 2.9475	Sterimol/B2: 2.95656	Sterimol/B3: 4.38601
Sterimol/B4: 4.39711	Sterimol/L: 14.4217

Surface and Volume Properties
Accessible surface: 446.183	Positive charged surface: 328.931	Negative charged surface: 111.287	Volume: 227.75
Hydrophobic surface: 375.976	Hydrophilic surface: 70.207

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.