MMsINC Database Search


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MMsINC code: MMs02867261

Type: Neutral
Formula: C₁₄H₂₂N₂O

SMILES:

O=C(NCc1cccnc1)C(CCCC)CC

InChI:

InChI=1/C14H22N2O/c1-3-5-8-13(4-2)14(17)16-11-12-7-6-9-15-10-12/h6-7,9-10,13H,3-5,8,11H2,1-2H3,(H,16,17)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.5848 kcal/mol

Physical Properties
Molecular Weight: 234.343 g/mol	logS: -2.74465	SlogP: 3.1806	Reactive groups: 0

Topological Properties
Globularity: 0.0701538	Sterimol/B1: 2.26091	Sterimol/B2: 3.12902	Sterimol/B3: 3.75961
Sterimol/B4: 8.11453	Sterimol/L: 15.9963

Surface and Volume Properties
Accessible surface: 517.929	Positive charged surface: 389.112	Negative charged surface: 128.817	Volume: 256.375
Hydrophobic surface: 423.661	Hydrophilic surface: 94.268

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.