MMsINC Database Search


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MMsINC code: MMs00104448

Type: Neutral
Formula: C₁₃H₁₉NO

SMILES:

O=C(NC(Cc1ccccc1)CC)CC

InChI:

InChI=1/C13H19NO/c1-3-12(14-13(15)4-2)10-11-8-6-5-7-9-11/h5-9,12H,3-4,10H2,1-2H3,(H,14,15)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.6455 kcal/mol

Physical Properties
Molecular Weight: 205.301 g/mol	logS: -2.33059	SlogP: 2.53387	Reactive groups: 0

Topological Properties
Globularity: 0.158003	Sterimol/B1: 2.69375	Sterimol/B2: 3.14611	Sterimol/B3: 3.87363
Sterimol/B4: 7.22439	Sterimol/L: 11.5935

Surface and Volume Properties
Accessible surface: 450.562	Positive charged surface: 301.005	Negative charged surface: 149.556	Volume: 229.875
Hydrophobic surface: 384.445	Hydrophilic surface: 66.117

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