MMsINC Database Search


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MMsINC code: MMs02371110

Type: Neutral
Formula: C₁₃H₁₈N₂O

SMILES:

OC(CNC)c1c2c(n(c1)CC)cccc2

InChI:

InChI=1/C13H18N2O/c1-3-15-9-11(13(16)8-14-2)10-6-4-5-7-12(10)15/h4-7,9,13-14,16H,3,8H2,1-2H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.757 kcal/mol

Physical Properties
Molecular Weight: 218.3 g/mol	logS: -1.43396	SlogP: 2.2759	Reactive groups: 0

Topological Properties
Globularity: 0.111408	Sterimol/B1: 2.10898	Sterimol/B2: 2.15292	Sterimol/B3: 4.84365
Sterimol/B4: 7.9276	Sterimol/L: 12.8116

Surface and Volume Properties
Accessible surface: 457.278	Positive charged surface: 328.025	Negative charged surface: 125.495	Volume: 231.875
Hydrophobic surface: 360.795	Hydrophilic surface: 96.483

Pharmacophoric Properties
Hydrogen bond donors: 2	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.