MMsINC Database Search


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MMsINC code: MMs02215611

Type: Neutral
Formula: C₁₃H₂₀N₂O

SMILES:

O=C(Nc1ccccc1CC)NCC(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.2896 kcal/mol

Physical Properties
Molecular Weight: 220.316 g/mol	logS: -2.83463	SlogP: 3.02647	Reactive groups: 0

Topological Properties
Globularity: 0.0534303	Sterimol/B1: 2.52132	Sterimol/B2: 2.87985	Sterimol/B3: 3.59757
Sterimol/B4: 7.50393	Sterimol/L: 14.4868

Surface and Volume Properties
Accessible surface: 480.069	Positive charged surface: 326.012	Negative charged surface: 154.058	Volume: 240.625
Hydrophobic surface: 372.805	Hydrophilic surface: 107.264

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.