MMsINC Database Search


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MMsINC code: MMs01042292

Type: Neutral
Formula: C₁₆H₂₀N₂O

SMILES:

O=C1NC2(N=C1c1ccc(cc1)C)CCC(CC2)C

InChI:

InChI=1/C16H20N2O/c1-11-3-5-13(6-4-11)14-15(19)18-16(17-14)9-7-12(2)8-10-16/h3-6,12H,7-10H2,1-2H3,(H,18,19)/t12-,16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.5759 kcal/mol

Physical Properties
Molecular Weight: 256.349 g/mol	logS: -4.62221	SlogP: 2.82032	Reactive groups: 0

Topological Properties
Globularity: 0.0683553	Sterimol/B1: 3.07839	Sterimol/B2: 3.62173	Sterimol/B3: 3.63106
Sterimol/B4: 6.28045	Sterimol/L: 14.6385

Surface and Volume Properties
Accessible surface: 498.854	Positive charged surface: 331.081	Negative charged surface: 167.773	Volume: 268.625
Hydrophobic surface: 410.728	Hydrophilic surface: 88.126

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.