MMsINC Database Search


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MMsINC code: MMs02672713

Type: Neutral
Formula: C₁₃H₁₈N₂O

SMILES:

O=C(N1C(CCCC1C)C)c1ccncc1

InChI:

InChI=1/C13H18N2O/c1-10-4-3-5-11(2)15(10)13(16)12-6-8-14-9-7-12/h6-11H,3-5H2,1-2H3/t10-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.8986 kcal/mol

Physical Properties
Molecular Weight: 218.3 g/mol	logS: -1.57545	SlogP: 2.4847	Reactive groups: 0

Topological Properties
Globularity: 0.178735	Sterimol/B1: 2.1922	Sterimol/B2: 2.93707	Sterimol/B3: 5.12005
Sterimol/B4: 5.91059	Sterimol/L: 11.9284

Surface and Volume Properties
Accessible surface: 422.133	Positive charged surface: 310.434	Negative charged surface: 111.699	Volume: 226
Hydrophobic surface: 348.856	Hydrophilic surface: 73.277

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.