MMsINC Database Search


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MMsINC code: MMs03040707

Type: Neutral
Formula: C₁₂H₁₇FN₂O

SMILES:

Fc1ccc(cc1)C(O)CN1CCNCC1

InChI:

InChI=1/C12H17FN2O/c13-11-3-1-10(2-4-11)12(16)9-15-7-5-14-6-8-15/h1-4,12,14,16H,5-9H2/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5277 kcal/mol

Physical Properties
Molecular Weight: 224.279 g/mol	logS: -1.26455	SlogP: 0.8598	Reactive groups: 0

Topological Properties
Globularity: 0.0802583	Sterimol/B1: 2.39035	Sterimol/B2: 3.18808	Sterimol/B3: 3.9251
Sterimol/B4: 4.79594	Sterimol/L: 14.2142

Surface and Volume Properties
Accessible surface: 441.717	Positive charged surface: 314.194	Negative charged surface: 127.523	Volume: 221.125
Hydrophobic surface: 371.117	Hydrophilic surface: 70.6

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

MMs03040708
PUBCHEM-ZINC03680058