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MMsINC code: MMs01162507

Type: Ionized
Formula: C₂₁H₃₀FN₂O₃+

SMILES:

Fc1cc(ccc1)Cn1cccc1C[NH+](CC(O)COCC=C)CCOC

InChI:

InChI=1/C21H29FN2O3/c1-3-11-27-17-21(25)16-23(10-12-26-2)15-20-8-5-9-24(20)14-18-6-4-7-19(22)13-18/h3-9,13,21,25H,1,10-12,14-17H2,2H3/p+1/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5649 kcal/mol

Physical Properties
Molecular Weight: 377.48 g/mol	logS: -2.36394	SlogP: 1.8031	Reactive groups: 0

Topological Properties
Globularity: 0.257377	Sterimol/B1: 2.11262	Sterimol/B2: 4.08008	Sterimol/B3: 6.82365
Sterimol/B4: 7.99518	Sterimol/L: 16.8989

Surface and Volume Properties
Accessible surface: 650.046	Positive charged surface: 458.076	Negative charged surface: 191.97	Volume: 389
Hydrophobic surface: 522.174	Hydrophilic surface: 127.872

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

search links for this molecule:

Parent related molecule:

MMs01162506
COMGENEX-ZINC04797601