MMsINC Database Search


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MMsINC code: MMs02131384

Type: Neutral
Formula: C₁₃H₂₀N₂O

SMILES:

O=C(Nc1ccc(cc1)CC)NC(C)(C)C

InChI:

InChI=1/C13H20N2O/c1-5-10-6-8-11(9-7-10)14-12(16)15-13(2,3)4/h6-9H,5H2,1-4H3,(H2,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.626 kcal/mol

Physical Properties
Molecular Weight: 220.316 g/mol	logS: -3.39896	SlogP: 3.16897	Reactive groups: 0

Topological Properties
Globularity: 0.0546548	Sterimol/B1: 2.50351	Sterimol/B2: 3.11405	Sterimol/B3: 4.14093
Sterimol/B4: 4.77348	Sterimol/L: 15.6664

Surface and Volume Properties
Accessible surface: 477.137	Positive charged surface: 325.885	Negative charged surface: 151.251	Volume: 239.75
Hydrophobic surface: 352.548	Hydrophilic surface: 124.589

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.