MMsINC Database Search


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MMsINC code: MMs03388377

Type: Neutral
Formula: C₁₄H₂₂N₂O

SMILES:

O=C(NCc1ccncc1)C(CCCC)CC

InChI:

InChI=1/C14H22N2O/c1-3-5-6-13(4-2)14(17)16-11-12-7-9-15-10-8-12/h7-10,13H,3-6,11H2,1-2H3,(H,16,17)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.5219 kcal/mol

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

Topological Properties
Globularity: 0.0724537	Sterimol/B1: 2.26629	Sterimol/B2: 3.40921	Sterimol/B3: 3.567
Sterimol/B4: 8.04276	Sterimol/L: 15.3902

Surface and Volume Properties
Accessible surface: 518.037	Positive charged surface: 393.983	Negative charged surface: 124.053	Volume: 255.25
Hydrophobic surface: 424.579	Hydrophilic surface: 93.458

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.