MMsINC Database Search


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MMsINC code: MMs02868241

Type: Neutral
Formula: C₁₄H₂₂N₂O

SMILES:

O=C(NCc1ncccc1)C(CCCC)CC

InChI:

InChI=1/C14H22N2O/c1-3-5-8-12(4-2)14(17)16-11-13-9-6-7-10-15-13/h6-7,9-10,12H,3-5,8,11H2,1-2H3,(H,16,17)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.0908 kcal/mol

Physical Properties
Molecular Weight: 234.343 g/mol	logS: -2.89757	SlogP: 3.1806	Reactive groups: 0

Topological Properties
Globularity: 0.0616072	Sterimol/B1: 2.55625	Sterimol/B2: 3.31006	Sterimol/B3: 4.26161
Sterimol/B4: 5.93722	Sterimol/L: 16.8061

Surface and Volume Properties
Accessible surface: 519.646	Positive charged surface: 372.507	Negative charged surface: 147.14	Volume: 256.625
Hydrophobic surface: 423.586	Hydrophilic surface: 96.06

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