MMsINC Database Search


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MMsINC code: MMs00418239

Type: Ionized
Formula: C₁₆H₂₄FN₂O+

SMILES:

Fc1ccc(cc1)C[NH2+]C(C(=O)N1CCC(CC1)C)C

InChI:

InChI=1/C16H23FN2O/c1-12-7-9-19(10-8-12)16(20)13(2)18-11-14-3-5-15(17)6-4-14/h3-6,12-13,18H,7-11H2,1-2H3/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.2313 kcal/mol

Physical Properties
Molecular Weight: 279.379 g/mol	logS: -3.05913	SlogP: 1.8025	Reactive groups: 0

Topological Properties
Globularity: 0.101076	Sterimol/B1: 2.3117	Sterimol/B2: 2.38237	Sterimol/B3: 4.99833
Sterimol/B4: 6.78196	Sterimol/L: 16.1254

Surface and Volume Properties
Accessible surface: 538.4	Positive charged surface: 374.397	Negative charged surface: 164.002	Volume: 291
Hydrophobic surface: 460.378	Hydrophilic surface: 78.022

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs00418238
ASINEX-ZINC04969234