MMsINC Database Search


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MMsINC code: MMs00500935

Type: Neutral
Formula: C₁₄H₂₀N₂O

SMILES:

O=C(N1C(CCCC1C)C)c1cc(N)ccc1

InChI:

InChI=1/C14H20N2O/c1-10-5-3-6-11(2)16(10)14(17)12-7-4-8-13(15)9-12/h4,7-11H,3,5-6,15H2,1-2H3/t10-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.368 kcal/mol

Physical Properties
Molecular Weight: 232.327 g/mol	logS: -2.55447	SlogP: 2.6719	Reactive groups: 0

Topological Properties
Globularity: 0.119196	Sterimol/B1: 1.969	Sterimol/B2: 2.61165	Sterimol/B3: 4.44111
Sterimol/B4: 6.94706	Sterimol/L: 12.7585

Surface and Volume Properties
Accessible surface: 445.798	Positive charged surface: 308.136	Negative charged surface: 137.661	Volume: 239
Hydrophobic surface: 332.391	Hydrophilic surface: 113.407

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.