MMsINC Database Search


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MMsINC code: MMs02521831

Type: Neutral
Formula: C₁₂H₁₆N₂O

SMILES:

O=C(N1CC(CCC1)C)c1ccncc1

InChI:

InChI=1/C12H16N2O/c1-10-3-2-8-14(9-10)12(15)11-4-6-13-7-5-11/h4-7,10H,2-3,8-9H2,1H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.5058 kcal/mol

Physical Properties
Molecular Weight: 204.273 g/mol	logS: -1.1228	SlogP: 1.9537	Reactive groups: 0

Topological Properties
Globularity: 0.101126	Sterimol/B1: 3.15301	Sterimol/B2: 3.30869	Sterimol/B3: 3.41489
Sterimol/B4: 4.86092	Sterimol/L: 12.7236

Surface and Volume Properties
Accessible surface: 413.098	Positive charged surface: 312.647	Negative charged surface: 100.451	Volume: 210.75
Hydrophobic surface: 343.663	Hydrophilic surface: 69.435

Pharmacophoric Properties
Hydrogen bond donors: 0	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.