MMsINC Database Search


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MMsINC code: MMs03421516

Type: Neutral
Formula: C₁₁H₁₆N₂O

SMILES:

O=C(Nc1cc(N)ccc1)CCCC

InChI:

InChI=1/C11H16N2O/c1-2-3-7-11(14)13-10-6-4-5-9(12)8-10/h4-6,8H,2-3,7,12H2,1H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.1004 kcal/mol

Physical Properties
Molecular Weight: 192.262 g/mol	logS: -2.54742	SlogP: 2.3975	Reactive groups: 0

Topological Properties
Globularity: 0.0258682	Sterimol/B1: 2.56292	Sterimol/B2: 3.22559	Sterimol/B3: 3.49504
Sterimol/B4: 5.03769	Sterimol/L: 14.7546

Surface and Volume Properties
Accessible surface: 438.229	Positive charged surface: 309.516	Negative charged surface: 128.712	Volume: 204.625
Hydrophobic surface: 313.701	Hydrophilic surface: 124.528

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.