MMsINC Database Search


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MMsINC code: MMs00606584

Type: Neutral
Formula: C₁₄H₂₀N₂O

SMILES:

O=C(Nc1cccnc1)CCC1CCCCC1

InChI:

InChI=1/C14H20N2O/c17-14(16-13-7-4-10-15-11-13)9-8-12-5-2-1-3-6-12/h4,7,10-12H,1-3,5-6,8-9H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.4882 kcal/mol

Physical Properties
Molecular Weight: 232.327 g/mol	logS: -3.52724	SlogP: 3.3806	Reactive groups: 0

Topological Properties
Globularity: 0.0523888	Sterimol/B1: 2.39038	Sterimol/B2: 2.50101	Sterimol/B3: 3.85452
Sterimol/B4: 4.68324	Sterimol/L: 16.4738

Surface and Volume Properties
Accessible surface: 482.942	Positive charged surface: 378.162	Negative charged surface: 104.78	Volume: 244.375
Hydrophobic surface: 424.543	Hydrophilic surface: 58.399

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.