MMsINC Database Search


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MMsINC code: MMs01041964

Type: Neutral
Formula: C₁₆H₁₇FN₂O

SMILES:

Fc1ccc(cc1)-c1[nH]c(C)c(c1)C(=O)N1CCCC1

InChI:

InChI=1/C16H17FN2O/c1-11-14(16(20)19-8-2-3-9-19)10-15(18-11)12-4-6-13(17)7-5-12/h4-7,10,18H,2-3,8-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.8114 kcal/mol

Physical Properties
Molecular Weight: 272.323 g/mol	logS: -3.42417	SlogP: 3.36522	Reactive groups: 0

Topological Properties
Globularity: 0.0360781	Sterimol/B1: 2.19516	Sterimol/B2: 3.21723	Sterimol/B3: 3.23118
Sterimol/B4: 8.60869	Sterimol/L: 14.7044

Surface and Volume Properties
Accessible surface: 505.121	Positive charged surface: 306.849	Negative charged surface: 198.273	Volume: 265
Hydrophobic surface: 444.634	Hydrophilic surface: 60.487

Pharmacophoric Properties
Hydrogen bond donors: 1	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.