MMsINC Database Search


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MMsINC code: MMs02673805

Type: Neutral
Formula: C₁₃H₂₀N₂O

SMILES:

O=C(Nc1ccc(cc1C)C)NCC(C)C

InChI:

InChI=1/C13H20N2O/c1-9(2)8-14-13(16)15-12-6-5-10(3)7-11(12)4/h5-7,9H,8H2,1-4H3,(H2,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.7671 kcal/mol

Physical Properties
Molecular Weight: 220.316 g/mol	logS: -2.79333	SlogP: 3.08094	Reactive groups: 0

Topological Properties
Globularity: 0.0405487	Sterimol/B1: 2.95274	Sterimol/B2: 3.27557	Sterimol/B3: 3.32609
Sterimol/B4: 5.71495	Sterimol/L: 15.7972

Surface and Volume Properties
Accessible surface: 494.677	Positive charged surface: 333.299	Negative charged surface: 161.378	Volume: 238.5
Hydrophobic surface: 402.938	Hydrophilic surface: 91.739

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.