MMsINC Database Search


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MMsINC code: MMs02367145

Type: Neutral
Formula: C₁₃H₁₉NO₂

SMILES:

OC(=O)C(N(Cc1ccccc1)C)C(C)C

InChI:

InChI=1/C13H19NO2/c1-10(2)12(13(15)16)14(3)9-11-7-5-4-6-8-11/h4-8,10,12H,9H2,1-3H3,(H,15,16)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8784 kcal/mol

Physical Properties
Molecular Weight: 221.3 g/mol	logS: -1.98292	SlogP: 2.494	Reactive groups: 0

Topological Properties
Globularity: 0.13259	Sterimol/B1: 2.21871	Sterimol/B2: 3.86207	Sterimol/B3: 4.00097
Sterimol/B4: 5.26495	Sterimol/L: 13.3111

Surface and Volume Properties
Accessible surface: 440.848	Positive charged surface: 297.175	Negative charged surface: 143.673	Volume: 231.875
Hydrophobic surface: 335.444	Hydrophilic surface: 105.404

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.