MMsINC Database Search


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MMsINC code: MMs00708251

Type: Neutral
Formula: C₁₄H₁₉FN₂O₂

SMILES:

Fc1ccc(cc1)CCNC(=O)C(=O)NCC(C)C

InChI:

InChI=1/C14H19FN2O2/c1-10(2)9-17-14(19)13(18)16-8-7-11-3-5-12(15)6-4-11/h3-6,10H,7-9H2,1-2H3,(H,16,18)(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.3018 kcal/mol

Physical Properties
Molecular Weight: 266.316 g/mol	logS: -2.79078	SlogP: 1.25657	Reactive groups: 0

Topological Properties
Globularity: 0.0363778	Sterimol/B1: 2.02708	Sterimol/B2: 3.1886	Sterimol/B3: 3.58386
Sterimol/B4: 4.93727	Sterimol/L: 18.554

Surface and Volume Properties
Accessible surface: 536.642	Positive charged surface: 337.133	Negative charged surface: 199.509	Volume: 263.25
Hydrophobic surface: 396.73	Hydrophilic surface: 139.912

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